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Auteur : Grafiati
Publié le 7 septembre 2023

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1

Al-Othman, A. B., et A. S. Sandouqa. « Comparison study of bound states for diatomic molecules using Kratzer, Morse, and modified Morse potentials ». Physica Scripta 97, no 3 (15 février 2022) : 035401. http://dx.doi.org/10.1088/1402-4896/ac514c.

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Abstract In this paper, the bound-state energy eigenvalues for several diatomic molecules (O2, I2, N2, H2, CO, NO, LiH, HCl) are computed for various quantum numbers using the shifted 1/N expansion method with the Kratzer, Morse and Modified Morse potentials. Numerical results of the energy eigenvalues for the selected diatomic molecules are discussed. Our results for energy eigenvalues agree perfectly with the results obtained in the literature. A comparative study is performed for four diatomic molecules (H2, N2, CO and HCl) in their ground states using the three potentials.
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2

Okorie, U. S., A. N. Ikot, M. U. Ibezim-Ezeani et Hewa Y. Abdullah. « Diatomic molecules energy spectra for the generalized Mobius square potential model ». International Journal of Modern Physics B 34, no 21 (20 août 2020) : 2050209. http://dx.doi.org/10.1142/s0217979220502094.

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The modified version of the generalized Mobius square (GMS) potential has been obtained by employing the dissociation energy and equilibrium bond length as explicit parameters. The potential parameters have been defined in terms of the molecular parameters. The modified GMS potential has also been used to model internuclear interaction potential curves for different states of diatomic molecules. Also, we have obtained the rotational–vibrational energy spectra of the new GMS potential model, both analytically and numerically for the different diatomic molecules. This was done by employing a Pekeris-type approximation scheme and an appropriate coordinate transformation to solve the Schrodinger equation. Our results have been compared with the experimental Rydberg–Klein–Rees (RKR) data and its corresponding average absolute deviations in terms of the dissociation energy computed. The effects of the vibrational and rotational quantum numbers on the rotational–vibrational energies for the different states of the various diatomic molecules have also been discussed. This paper has shown to be highly relevant to the studies of thermodynamic and thermochemical functions of diatomic molecules.
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3

Molski, Marcin, et Jerzy Konarski. « Modified Dunham potential for rovibrational diatomic systems ». Canadian Journal of Physics 73, no 1-2 (1 janvier 1995) : 59–62. http://dx.doi.org/10.1139/p95-010.

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A modified Dunham potential with parameters depending on the rotational quantum number is employed to describe the rovibrational states of diatomic molecules. This approach, applied to H81Br, 115InD, 7LiH, and 40Ar2, gives satisfactory reproduction of the observed transitions using fewer Dunham parameters than in the standard method. The results obtained indicate the possibility of introducing the local internal potentials, which, in contradiction to the global ones usually used, depend on the rotational states of a rotating–vibrating molecule. Such a J dependence may be a result of rovibronic interactions, in particular, Coriolis-type nonadiabatic interactions coupling other electronic states through the rotational angular momentum.
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4

Tang, Nai Yun. « Bonding-Antibonding Ground States Transition in Coupled Quantum Dots ». Applied Mechanics and Materials 220-223 (novembre 2012) : 2017–21. http://dx.doi.org/10.4028/www.scientific.net/amm.220-223.2017.

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The two lowest single-particle hole states in two vertically coupled quntum dots (CQDs) are investigated by using the six-band k • p model. A bonding–antibonding ground-state transition is observed with an increasing interdot distance. This result is counterintuitive since the antibonding molecular ground state is never observed in natural diatomic molecules. By comparing the wavafunction component of hole, the results verify that the reordering of bonding and antibonding orbitals with an increasing interdot distance is caused by spin–orbit interaction of holes.
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5

Beuc, Robert, Mladen Movre et Goran Pichler. « High Temperature Optical Spectra of Diatomic Molecules at Local Thermodynamic Equilibrium ». Atoms 6, no 4 (30 novembre 2018) : 67. http://dx.doi.org/10.3390/atoms6040067.

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In the paper, several theoretical approaches to the determination of the reduced absorption and emission coefficients under local thermodynamic equilibrium conditions were exposed and discussed. The full quantum-mechanical procedure based on the Fourier grid Hamiltonian method was numerically robust but time consuming. In that method, all transitions between the bound, free, and quasi-bound states were treated as bound–bound transitions. The semi-classical method assumed continuous energies of ro-vibrational states, so it did not give the ro-vibrational structure of the molecular bands. That approach neglected the effects of turning points but agreed with the averaged-out quantum-mechanical spectra and it was computer time efficient. In the semi-quantum approximation, summing over the rotational quantum number J was done analytically using the classical Franck–Condon principle and the stationary–phase approximation and its consumption of computer time was lower by a few orders of magnitude than the case of the full quantum-mechanical approach. The approximation described well the vibrational but not the rotational structure of the molecular bands. All the above methods were compared and discussed in the case of a visible and near infrared spectrum of LiHe, Li2, and Cs2 molecules in the high temperature range.
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6

Kvasikova, A. S., V. F. Mansarliysky, A. A. Kuznetsova, Yu V. Dubrovskaya et E. L. Ponomarenko. « NEW QUANTUM APPROACH TO DETERMINATION OF THE MOLECULAR SPECTRAL CONSTANTS AND PROBABILITIES FOR COOPERATIVE VIBRATIONROTATION-NUCLEAR TRANSITIONS IN SPECTRA OF DIATOMICS AND THE HADRONIC MOLECULES ». Photoelectronics, no 25 (26 décembre 2016) : 141–48. http://dx.doi.org/10.18524/0235-2435.2016.25.157668.

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It is proposed a new approach to construction of the potential function of diatomic molecules as a sum of the known perturbed Morse oscillator function, the Simons-Parr-Finlan molecular potential in the middle of the potential curve, function of the -Cn/Rn type at the large internuclear distances. Within this approach it is presented a precise scheme for computing the molecular spectral parameters, namely, vibrational, rotational, centrifugal constants for the electronic states of diatomics. As application it was carried out calculation of the of molecular constants (cm-1) for the X1Σ+ B1Π states of the KRb dimer and rubidium dimer and performed further comparison with experimental data. Within consistent approach to calculation of the electron-nuclear γ transition spectra (set of vibrationrotational satellites in molecule) of molecule there are obtained the estimates for vibration-rotationnuclear transition probabilities in a case of the emission and absorption spectrum of nucleus 127I(E(0)g = 203 keV) in the molecule of H127I for different approximations of the for potential curves: the hadmonic oscillator, the Dunham model and presented approach.
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7

Hollerith, Simon, Johannes Zeiher, Jun Rui, Antonio Rubio-Abadal, Valentin Walther, Thomas Pohl, Dan M. Stamper-Kurn, Immanuel Bloch et Christian Gross. « Quantum gas microscopy of Rydberg macrodimers ». Science 364, no 6441 (16 mai 2019) : 664–67. http://dx.doi.org/10.1126/science.aaw4150.

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The subnanoscale size of typical diatomic molecules hinders direct optical access to their constituents. Rydberg macrodimers—bound states of two highly excited Rydberg atoms—feature interatomic distances easily exceeding optical wavelengths. We report the direct microscopic observation and detailed characterization of such molecules in a gas of ultracold rubidium atoms in an optical lattice. The bond length of about 0.7 micrometers, comparable to the size of small bacteria, matches the diagonal distance of the lattice. By exciting pairs in the initial two-dimensional atom array, we resolved more than 50 vibrational resonances. Using our spatially resolved detection, we observed the macrodimers by correlated atom loss and demonstrated control of the molecular alignment by the choice of the vibrational state. Our results allow for rigorous testing of Rydberg interaction potentials and highlight the potential of quantum gas microscopy for molecular physics.
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8

Wolniewicz, L., et J. D. Poll. « On the vibration–rotational energy levels of the hydrogen molecular ion HD+ ». Canadian Journal of Physics 63, no 9 (1 septembre 1985) : 1201–4. http://dx.doi.org/10.1139/p85-196.

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A new method for calculating vibration–rotational energies of diatomic molecules is discussed and applied to the case of HD+. This method is designed to obtain accurate results for all vibrational states including those close to the dissociation limit. Nonadiabatic, relativistic, and radiative effects are taken into account for all the bound vibrational states with rotational quantum numbers J ≤ 5; the estimated accuracy is of the order of 0.001 cm−1.
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9

McCaffery, Anthony J. « Kinetics and dynamics of near-resonant vibrational energy transfer in gas ensembles of atmospheric interest ». Philosophical Transactions of the Royal Society A : Mathematical, Physical and Engineering Sciences 376, no 2115 (5 février 2018) : 20170150. http://dx.doi.org/10.1098/rsta.2017.0150.

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This study of near-resonant, vibration–vibration (V–V) gas-phase energy transfer in diatomic molecules uses the theoretical/computational method, of Marsh & McCaffery (Marsh & McCaffery 2002 J. Chem. Phys. 117 , 503 ( doi:10.1063/1.1489998 )) The method uses the angular momentum (AM) theoretical formalism to compute quantum-state populations within the component molecules of large, non-equilibrium, gas mixtures as the component species proceed to equilibration. Computed quantum-state populations are displayed in a number of formats that reveal the detailed mechanism of the near-resonant V–V process. Further, the evolution of quantum-state populations, for each species present, may be followed as the number of collision cycles increases, displaying the kinetics of evolution for each quantum state of the ensemble's molecules. These features are illustrated for ensembles containing vibrationally excited N 2 in H 2 , O 2 and N 2 initially in their ground states. This article is part of the theme issue ‘Modern theoretical chemistry’.
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10

Alekseev V. A. « Ab Initio Study of the Interaction Potentials of CF-=SUB=-4-=/SUB=-, CH-=SUB=-4-=/SUB=-, SiF-=SUB=-4-=/SUB=- and SiH-=SUB=-4-=/SUB=- Molecules with the Rb Atom in the Ground and Electronically Excited States ». Optics and Spectroscopy 130, no 9 (2022) : 1085. http://dx.doi.org/10.21883/eos.2022.09.54823.3458-22.

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The potentials of the electronic states of RbXY4 molecules, XY4 = CF4, CH4, SiF4 and SiH4, correlating with the ground 5s 2S1/2 and excited 5p ^2P1/2,3/2 states of the Rb atom are studied using the methods of ab initio quantum chemistry. The calculations are performed by the SCF method of the full active space of orbitals, taking into account dynamic electronic correlations and spin-orbital interaction. It is established that the character of the interaction in the A and A' states, correlating respectively with the lower and upper states of the Rb (5p ^2P1/2,3/2) doublet and corresponding to the perpendicular orientation of the Rb p-orbital relative to the Rb-X axis, differ significantly (attraction or repulsion) for different XY4 molecules, which is explained by the difference in the charge distribution in the XY4 molecules. In order to evaluate the accuracy of the calculation results for RbXY4 molecules, similar calculations are performed for the diatomic RbAr molecule using different basis sets. It is found that, as compared with the A and A' states, the potential of the repulsive B state, which correlates with the upper state of the doublet and corresponds to the orientation of the Rb p-orbital along the Rb-X axis, is significantly more sensitive to the size of the basis set which is due to the accuracy of accounting for the configuration interaction with states that correlate with the Rb (6s ^2S1/2) and Rb (4d ^2D3/2,5/2) states and other states of the Rb atom lying above Rb (5p ^2P1/2,3/2). Keywords: alkali metals, excited states, carbon tetrafluoride, quantum chemistry, ab initio calculations.
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11

CAO, WEN-ZHEN, LI-JIE TIAN, HUI-JUAN JIANG et CHONG LI. « SINGLE QUBIT MANIPULATION IN HETERONUCLEAR DIATOMIC MOLECULAR SYSTEM ». International Journal of Quantum Information 06, no 06 (décembre 2008) : 1223–30. http://dx.doi.org/10.1142/s0219749908004390.

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We propose a scenario to realize quantum computers utilizing heteronuclear diatomic rovibrational states as qubits. We focused on rovibrational qubits created by simple transform limited infrared laser pulse instead of using chirped pulse. Numerical calculations show that single qubit gate operation in the electronic ground state of LiH molecule can be obtained. We also discuss the effect of temperature on the initially rotational states, and a suitable experiment condition is indicated.
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12

Afanasyev, Vitaliy, Zheng Keli, Alexei Kulagin, Hui-hui Miao, Yuri Ozhigov, Wanshun Lee et Nadezda Victorova. « About Chemical Modifications of Finite Dimensional QED Models ». Nonlinear Phenomena in Complex Systems 24, no 3 (12 octobre 2021) : 230–41. http://dx.doi.org/10.33581/1561-4085-2021-24-3-230-241.

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Suggestion of modifications of finite-dimensional quantum-electrodynamic (QED) models are proposed for interpreting chemical reactions in terms of artificial atoms and molecules on quantum dots placed in optical cavities. Moving both photons and atoms is possible between the cavities. Super dark states of diatomic systems are described, in which the motion of atoms between cavities is impossible due to quantum interference. Chemical processes with two level atoms and three level atoms with lambda spectrum are schematically modeled by solving the single quantum master equation with the Lindblad operators of photon leakage from the cavity and influx into it; association and dissociation reactions then differ only in the initial states. An example is given of the optical interpretation of the transition of an electron from atom to atom in terms of the multilevel Tavis-Cummings-Hubbard model with an estimate of the accuracy. Polyatomic chemical reactions are too complex for accurate modeling. Our method of rough interpretation helps to obtain their long-term results, for example, the form of stationary states of reagents, such as dark and super dark states.
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13

Inyang, Etido, P. C. Iwuji, Joseph E. Ntibi, E. S. William et E. A. Ibanga. « Solutions of the Schrödinger equation with Hulthén-screened Kratzer potential : Application to Diatomic Molecules ». 2, no 2 (2 juin 2022) : 12–22. http://dx.doi.org/10.26565/2312-4334-2022-2-02.

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In this study, the Schrödinger equation with the Hulthén plus screened Kratzer potentials (HSKP) are solved via the Nikiforov-Uvarov (NU) and the series expansion methods. We obtained the energy equation and the wave function in closed form with Greene-Aldrich approximation via the NU method. The series expansion method was also used to obtain the energy equation of HSKP. Three distinct cases were obtained from the combined potentials. The energy eigenvalues of HSKP for HCl, LiH, H2, and NO diatomic molecules were computed for various quantum states. To test the accuracy of our results, we computed the bound states energy of HCl and LiH, for a special case of Kratzer and screened Kratzer potentials, which are in excellent agreement with the report of other researchers.
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14

Корнев, А. С., К. И. Суворов, В. Е. Чернов, И. В. Копытин et Б. А. Зон. « Динамические поляризуемости двухатомных молекул : сравнение методов ab initio и теории функционала плотности с методом замещенной функции Грина теории квантового дефекта ». Журнал технической физики 127, no 11 (2019) : 736. http://dx.doi.org/10.21883/os.2019.11.48507.154-19.

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The quantum defect theory is used to test the accuracy of ab initio methods and density functional theory (DFT) in calculating the frequency-dependent polarizabilities of diatomic molecules. We confine ourselves to testing only those variants of these methods that are most accurate for calculating static polarizabilities. The test results show that one of the main errors of the ab initio and DFT methods is associated with inaccuracies in determining the energies of excited states, where frequency-dependent polarizabilities have resonance maxima.
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15

Alexander, Millard H., et Gregory C. Corey. « Collision induced transitions between2Π and2Σ states of diatomic molecules : Quantum theory and collisional propensity rules ». Journal of Chemical Physics 84, no 1 (janvier 1986) : 100–113. http://dx.doi.org/10.1063/1.450831.

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16

Позднеев, С. А. « Посвящается памяти выдающегося физика и математика --- Фаддеева Людвига Дмитриевича Применение квантовой теории рассеяния для расчетов простейших химических реакций --- диссоциативного прилипания, диссоциации и рекомбинации ». Журнал технической физики 89, no 6 (2019) : 803. http://dx.doi.org/10.21883/jtf.2019.06.47625.363-18.

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The quantum theory of few-body scattering based on the Faddeev-Yakubovsky equations is applied to the calculation of the main characteristics of different processes in laser, atomic, chemical and nuclear physics such as: the electron and atoms scattering with the diatomic initial rovibrational exiting molecules % $H_2$, $HD$, $D_2$, $N_2$, $Li_2$, $Na_2$, $HCl$, $HBr$ , simulation of bound and scattering states for nuclear physics %neutron-deuton, proton-deuton, positronium ion and so on. The results of this calculations are compared with available exsperimental data and other calculation.
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17

Eyube, ES, U. Wadata et SD Najoji. « Energy Eigenvalues and Eigenfunctions of a Diatomic Molecule in Quadratic Exponential-type Potential ». NIGERIAN ANNALS OF PURE AND APPLIED SCIENCES 3, no 2 (23 juillet 2020) : 240–51. http://dx.doi.org/10.46912/napas.147.

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We have employed the exact quantization rule to obtain closed form expression for the bound state energy eigenvalues of a molecule in quadratic exponential-type potential. To deal with the spin-orbit centrifugal term of the effective potential energy function, we have used a Pekeris-type approximation scheme, we have also obtained closed form expression for the normalized radial wave functions by solving the Riccati equation with quadratic exponential-type potential. Using our derived energy eigenvalue formula, we have deduced expressions for the bound state energy eigenvalues of the Hulthén, Eckart and Deng-Fan potentials, considered as special cases of the quadratic exponential-type potential. Our deduced energy eigenvalues are in excellent agreement with those in the literature. We have computed bound states energy eigenvalues for six diatomic molecules viz: HCl, LiH, H2, SeH, VH and TiH. Our results are in total agreement with existing results in the literature for the s-wave and in good agreement for higher quantum states. By solving the Riccati equation, we have obtained normalized radial wave functions of the quadratic exponential-type potential, our results show higher probabilities of finding the molecule in the region 0.1 ≤ y ≤ 0.2
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18

Omugbe, Ekwevugbe. « Approximate non-relativistic energy expression and the rotational–vibrational constants of the Tietz–Hua potential : a semiclassical approach ». Canadian Journal of Chemistry 98, no 11 (novembre 2020) : 683–89. http://dx.doi.org/10.1139/cjc-2020-0140.

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The low- and high-lying rovibrational energy levels of the Schrodinger equation with the molecular Tietz–Hua potential are obtained via the Wentzel–Kramers–Brilluoin (WKB) quantization approach. The Pekeris-type approximation scheme is applied to deal with the orbital centrifugal term of the effective potential function. The obtained energy spectra and the rotational–vibrational (rovibrational) coefficients for [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text] diatomic molecules were compared with the ones obtained by other analytical methods and available experimental data in the literature. The results revealed that the accuracy of the energy spectra for the high-lying rovibrational quantum states may depend on the rotational-vibrational constants.
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19

Falaye, B. J., K. J. Oyewumi, F. Sadikoglu, M. Hamzavi et S. M. Ikhdair. « Analysis of quantum-mechanical states of the ring-shaped Mie-type diatomic molecular model via the Fisher's information ». Journal of Theoretical and Computational Chemistry 14, no 05 (août 2015) : 1550036. http://dx.doi.org/10.1142/s0219633615500364.

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Recently, the information theory of quantum-mechanical systems has aroused the interest of many theoretical physicists. This is due to the fact that it provides a deeper insight into the internal structure of the system. Also, it is the strongest support of the modern quantum computation and information, which is a basic theory for numerous technological developments. This study reports the solution of Schrödinger equation with the ring-shaped Mie-type potential. The rotational-vibrational spectroscopic study of some few selected diatomic molecules are given. The probability distribution density of the system which gives the probability density for observing the electron in the state characterized by the quantum numbers (n, l, m) in the ring-shaped Mie-type potential is obtained. Finally, the analysis for this distribution via a complementary information measures of a probability distribution known as the Fisher's information have been presented.
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20

Auzinsh, Marcis. « The evolution and revival structure of angular momentum quantum wave packets ». Canadian Journal of Physics 77, no 7 (1 novembre 1999) : 491–503. http://dx.doi.org/10.1139/p99-050.

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In this paper, a coherent superposition of angular-momentum states created by absorption of polarized light by molecules is analyzed. Attention is paid to the time evolution of wave packets representing the spatial orientation of the internuclear axis of a diatomic molecule. Two examples are considered in detail. Molecules absorbing light in a permanent magnetic field experiencing the Zeeman effect and molecules absorbing light in a permanent electric field experiencing the quadratic Stark effect. In a magnetic field, we have a wave packet that evolves in time exactly as a classical dipole oscillator in a permanent magnetic field (classical-physics picture of the Zeeman effect). In the second case, we have a wave packet that goes through periodical changes of shape of the packet with revivals of the initial shape. This is pure quantum behavior. The classical motion of angular momentum in an electric field in the case of a quadratic Stark effect is known to be a periodic. Solutions obtained for wave packet evolution are briefly compared with Rydberg-state coherent wave packets and harmonic-oscillator wave packets. Zeeman and Stark effects in small molecules continuously attract the attention of researchers, theoreticians, as well as experimentalists. These investigations allow us to obtain a deeper understanding of the interaction of molecules with stationary external fields and also can be used as a practical tool to measure different molecular characteristics, such as permanent electric or magnetic dipole moments, intramolecular perturbations, etc. It is worthwhile analyzing these effects as an evolution of wave packets. All this motivates a comparison of the quantum and classical picture of Zeeman and Stark effects in molecules.PACS No.: 33.55.Be
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21

Inyang, E. P., E. P. Inyang, J. Karniliyus, J. E. Ntibi et E. S. William. « Diatomic Molecules and Mass Spectrum of Heavy Quarkonium System with Kratzer- Screened Coulomb Potential (KSCP) through the Solutions of the Schrödinger Equation ». European Journal of Applied Physics 3, no 2 (27 avril 2021) : 48–55. http://dx.doi.org/10.24018/ejphysics.2021.3.2.61.

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In this work, we obtain solutions of the Schrödinger equation with Kratzer-screened Coulomb potential (KSCP) model using the series expansion method. Explicitly, we compute the bound state energy eigenvalues for selected diatomic molecules of N2, CO, NO, and CH, respectively, for the various vibrational and rotational quantum states and the numerical energy eigenvalues agree with the existing literature. Three special cases were considered. The energy eigenvalues are applied to obtain the mass spectra of heavy quarkonium system such as charmonium and bottomonium. The results agree with the experimental data and other recent theoretical studies.
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22

Алексеев, В. А. « Квантово-химическое исследование потенциалов взаимодействия молекул CF-=SUB=-4-=/SUB=-, CH-=SUB=-4-=/SUB=-, SiF-=SUB=-4-=/SUB=- и SiH-=SUB=-4-=/SUB=- с атомом Rb в основном и электронно-возбужденных состояниях ». Оптика и спектроскопия 130, no 9 (2022) : 1343. http://dx.doi.org/10.21883/os.2022.09.53293.3458-22.

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The potentials of the electronic states of RbXY4 molecules, XY4 = CF4, CH4, SiF4 and SiH4, correlating with the ground 5s 2S1/2 and excited 5p 2P1/2, 3/2 states of the Rb atom are studied using the methods of ab initio quantum chemistry. The calculations are performed by the SCF method of the full active space of orbitals, taking into account dynamic electronic correlations and spin-orbital interaction. It is established that the character of the interaction in the A and A' states, correlating respectively with the lower and upper states of the Rb 5p 2P1/2, 3/2 doublet and corresponding to the perpendicular orientation of the Rb p-orbital relative to the Rb–X axis, differ significantly (attraction or repulsion) for different XY4 molecules, which is explained by the difference in the charge distribution in the XY4 molecules. In order to evaluate the accuracy of the calculation results for RbXY4 molecules, similar calculations are performed for the diatomic RbAr molecule using different basis sets. It is found that, as compared with the A and A' states, the potential of the repulsive B state, which correlates with the upper state of the doublet and corresponds to the orientation of the Rb p-orbital along the Rb–X axis, is significantly more sensitive to the size of the basis set which is due to the accuracy of accounting for the configuration interaction with states that correlate with the Rb(6s 2S1/2) and Rb(4d 2D3/2, 5/2) states and other states of the Rb atom lying above Rb(5p 2P1/2, 3/2).
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23

Shafranyosh, M., et D. Kish. « Processes of formation of positive ions at the electron - thymine molecule interactions ». Bulletin of Taras Shevchenko National University of Kyiv. Series : Physics and Mathematics, no 2 (2019) : 104–7. http://dx.doi.org/10.17721/1812-5409.2019/2.14.

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The work is aimed to solve the key problems of modern biophysics related to the study of fundamental mechanisms of interaction of ionizing radiation on living cells and stability of biological systems to its influence. The obtained data and their generalizations create a basis for understanding the interaction mechanisms and stability of biological systems to its influence. Investigation is aimed on the obtaining the new priority data about the characteristics of the life important biological molecules, establishing the mechanisms and features of dissociative capture, excitation and ionization under the slow electrons; the study of the influence of intermolecular interactions on these processes and solution of some applications concerning the definition of physical stability of biomolecules in different states of aggregation. The AM1 method that was used in research is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the neglect of differential diatomic overlap integral approximation and investigates the processes of formation of positive ions, which are formed during the interaction of thymine molecules with slow electrons. Fragmentation model of thymine molecules under electron ipmpact is proposed. Six most likely bond breaks in the cyclic structure of thymine molecular ion are identified. The obtained results are in good agreement with experimental data.
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Pegarkov, A. I. « Nonlinear excitation and ionization of diatomic molecules by short laser pulses. Model of two active electrons in the field of a frozen core ». Canadian Journal of Physics 80, no 2 (1 février 2002) : 149–71. http://dx.doi.org/10.1139/p01-138.

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The dynamics of electron excitation and ionization of diatomic molecules in short laser pulses is studied within a model of two active 1D electrons moving in the field of a frozen core. It is shown for example for the N2 molecule that the model reproduces the spectrum of the pulse-free Σ electronic states very well. The N2 electron dynamics is examined numerically for short τ = 30 fs and ultra-short τ = 5 fs laser pulses with λ = 800 nm and intensity 1013 W/cm2 ÷ 1015 W/cm2 as well as for the resonant pulse with τ = 1 fs and λ = 147 nm, 1014 W/cm2 ÷ 1016 W/cm2. The phenomena of strong above-threshold absorption and resonant revival of electronic ground-state population in the ultra-short resonant pulse are found. Within the model, the quantum-mechanical picture of one-electron, two-electron, sequential, and nonsequential molecular ionizations is analyzed in detail in comparison with recent experimental results of Cornaggia and Hering, and Gibson et al. The model correctly explains the origin and nonlinear dynamics of the well-known "shoulder" in the N2+2 ion yield. PACS Nos.: 33.80Rv, 33.80Wz
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Stolyarov, A. V., et M. S. Child. « Radiative properties of diatomic Rydberg states in quantum defect theory. Application to the hydrogen molecule ». Journal of Physics B : Atomic, Molecular and Optical Physics 32, no 2 (1 janvier 1999) : 527–35. http://dx.doi.org/10.1088/0953-4075/32/2/030.

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Tennyson, Jonathan, Laura K. McKemmish et Tom Rivlin. « Low-temperature chemistry using the R-matrix method ». Faraday Discussions 195 (2016) : 31–48. http://dx.doi.org/10.1039/c6fd00110f.

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Techniques for producing cold and ultracold molecules are enabling the study of chemical reactions and scattering at the quantum scattering limit, with only a few partial waves contributing to the incident channel, leading to the observation and even full control of state-to-state collisions in this regime. A new R-matrix formalism is presented for tackling problems involving low- and ultra-low energy collisions. This general formalism is particularly appropriate for slow collisions occurring on potential energy surfaces with deep wells. The many resonance states make such systems hard to treat theoretically but offer the best prospects for novel physics: resonances are already being widely used to control diatomic systems and should provide the route to steering ultracold reactions. Our R-matrix-based formalism builds on the progress made in variational calculations of molecular spectra by using these methods to provide wavefunctions for the whole system at short internuclear distances, (a regime known as the inner region). These wavefunctions are used to construct collision energy-dependent R-matrices which can then be propagated to give cross sections at each collision energy. The method is formulated for ultracold collision systems with differing numbers of atoms.
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Yabwa, Dlama, Eyube E.S et Yusuf Ibrahim. « APPROXIMATE ℓ-STATE SOLUTION OF TIME INDEPENDENT SCHRÖDINGER WAVE EQUATION WITH MODIFIED MÖBIUS SQUARED POTENTIAL PLUS HULTHÉN POTENTIAL ». FUDMA JOURNAL OF SCIENCES 4, no 2 (3 juillet 2020) : 425–35. http://dx.doi.org/10.33003/fjs-2020-0402-178.

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In this work we have applied ansatz method to solve for the approximate ℓ-state solution of time independent Schrödinger wave equation with modified Möbius squared potential plus Hulthén potential to obtain closed form expressions for the energy eigenvalues and normalized radial wave-functions. In dealing with the spin-orbit coupling potential of the effective potential energy function, we have employed the Pekeris type approximation scheme, using our expressions for the bound state energy eigenvalues, we have deduced closed form expressions for the bound states energy eigenvalues and normalized radial wave-functions for Hulthén potential, modified Möbius square potential and Deng-Fan potential. Using the value 0.976865485225 for the parameter ω, we have computed bound state energy eigenvalues for various quantum states (in atomic units). We have also computed bound state energy eigenvalues for six diatomic molecules: HCl, LiH, TiH, NiC, TiC and ScF. The results we obtained are in near perfect agreement with numerical results in the literature and a clear demonstration of the superiority of the Pekeris-type approximation scheme over the Greene and Aldrich approximation scheme for the modified Möbius squares potential plus Hulthén potential.
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CAMACHO, A. « ON A QUANTUM EQUIVALENCE PRINCIPLE ». Modern Physics Letters A 14, no 04 (10 février 1999) : 275–88. http://dx.doi.org/10.1142/s0217732399000328.

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The logical consistency of a description of quantum theory in the context of general relativity, which includes minimal coupling principle, is analyzed from the point of view of Feynman's formulation in terms of path integrals. We will argue from this standpoint and use an argument that claims the incompleteness of the general relativistic description of gravitation, which emerges as a consequence of the gravitationally induced phases of the so-called flavor-oscillation clocks, that the postulates of quantum theory are logically incompatible with the usual minimal coupling principle. It will be shown that this inconsistency could emerge from the fact that the required geometrical information to calculate the probability of finding a particle at any point of the respective manifold does not lie in a region with finite volume. Then we put forth a new quantum minimal coupling principle in terms of a restricted path integral, and along the ideas of this model not only the propagator of a free particle is calculated but also the conditions under which we recover Feynman's case for a free particle are deduced. The effect on diatomic interstellar molecules is also calculated. The already existing relation between restricted path integral formalism and decoherence model will enable us to connect the issue of a quantum minimal coupling principle with the collapse of the wave function. From this last remark we will claim that the geometrical structure of the involved manifold acts as, always present, a measuring device on a quantum particle. In other words, in this proposal we connect the issue of a quantum minimal coupling principle with a claim which states that gravity could be one of the physical entities which results in the collapse of the wave function.
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Ritschel, Thomas, Lutz Zülicke et Philip J. Kuntz. « Cationic Van-der-Waals Complexes : Theoretical Study of Ar2H+ Structure and Stability ». Zeitschrift für Physikalische Chemie 218, no 4 (1 avril 2004) : 377–90. http://dx.doi.org/10.1524/zpch.218.4.377.29196.

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AbstractThe electronic and geometric structure, stability and molecular properties of the cationic van-der-Waals complex Ar2H+ in its ground electronic state are studied by means of two ab-initio quantum-chemical approaches: conventional configuration interaction (multi-reference and coupled-cluster methods) and a diatomics-in-molecules model with ab-initio input data. To ensure consistency between the two approaches, one and the same one-electron atomic basis set (aug-cc-pVTZ by Dunning) is employed in both. The topography of the ground-state potential-energy surface is examined with respect to the nature of the binding and the stability of structures corresponding to stationary points. In accordance with most earlier theoretical work, there are two local minima at linear arrangements: a strongly bound centro-symmetric moiety, (Ar–H–Ar)+, and a weakly bound van-der-Waals complex, Ar···ArH+. These are separated by a low barrier. Only the centro-symmetric molecule is significantly stable (De = 0.68eV) against fragmentation into Ar + ArH+ and should have structural and dynamical relevance. A fairly simple diatomics-in-molecules model taking into account only the few lowest electronic fragment states yields a qualitatively correct description of the ground state but shows quantitative deviations from the more accurate configuration-interaction data in detail. Nevertheless, it should provide a good starting point for the treatment of larger complexes ArnH+ with n > 2.
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Monajjemi, Majid, Fatemeh Mollaamin et Neda Samiei Soofi. « An Overview of Basis Set Effects for Diatomic Boron Nitride Compounds (B2N(∓,0)) : A Quantum Symmetry Breaking ». Quantum Reports 4, no 3 (8 septembre 2022) : 338–50. http://dx.doi.org/10.3390/quantum4030024.

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The symmetry breaking (SB) of B2 not only exhibits an energy barrier for ionic or neutral forms dependent on various basis sets but it also exhibits a few SBs due to the asymmetry stretching and bending mode interactions. SB obeys the mechanical quantum theorem among discrete symmetries and their connection to the spin statistics in physical sciences. In this investigation, the unusual amount of energy barrier of SBs appeared upon the orbit–orbit coupling of BNB (both radical and ions) between transition states and the ground state. Our goal in this study is to understand the difference among the electromagnetic structures of the (B2N(∓,0)) variants due to effects of various basis sets and methods and also the quantum symmetry breaking phenomenon. In the D∞h point group of (B2N(∓,0)) variants, the unpaired electron is delocalized, while in the asymmetric C∞v point group, it is localized on either one of the B atoms. Structures with broken symmetry, C∞v, can be stable by interacting with the D∞h point group. In viewpoints of quantum chemistry, the second-order Jahn–Teller effect permits the unpaired electron to localize on boron atom, rather than being delocalized. In this study, we observed that the energy barrier of SB for BNB increases by post HF methods.
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Sharkey, Keeper L., N. Kirnosov et Ludwik Adamowicz. « An algorithm for non-Born-Oppenheimer quantum mechanical variational calculations of N = 1 rotationally excited states of diatomic molecules using all-particle explicitly correlated Gaussian functions ». Journal of Chemical Physics 139, no 16 (28 octobre 2013) : 164119. http://dx.doi.org/10.1063/1.4826450.

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Saadati-Niari, M., et N. Shirkhanghah. « Population transfer in a nonlinear three-level Λ-system by Stark - chirped rapid adiabatic passage ». Canadian Journal of Physics 99, no 9 (septembre 2021) : 799–805. http://dx.doi.org/10.1139/cjp-2020-0563.

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We propose the use of the Stark-chirped rapid adiabatic passage (SCRAP) method to induce a complete population transfer in a nonlinear three-level Λ-type system (nl-SCRAP). We also use the nl-SCRAP method for creating stable diatomic ground molecular Bose–Einstein condensates (BECs) from atomic BECs. In this three-laser technique the pump and Stokes pulses are slightly detuned from transition frequencies, and a third strong hyperbolic-tangent laser pulse induces dynamic Stark shifts of the relevant transitions and compensates for third-order nonlinearities. If the timing of the three pulses is appropriately chosen, the nonlinear quantum system is prepared to almost complete population inversion between the two lower states in the Λ-like scheme. The paper shows that the efficiency of the nl-SCRAP is higher than the nonlinear stimulated Raman adiabatic passage (nl-STIRAP) technique, and this method can be used in one-photon as well as multi-photon transitions. The transfer process is robust concerning fluctuations of experimental parameters, such as peak Rabi frequencies, the time delay between pulses, and static detunings.
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33

Esposito, V. J., J. M. Friskey, T. Trabelsi et J. S. Francisco. « Astrochemical significance and spectroscopy of tetratomic [H, P, S, O] ». Astronomy & ; Astrophysics 659 (mars 2022) : A54. http://dx.doi.org/10.1051/0004-6361/202142705.

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Context. Phosphorus is integral to life on Earth, and its role in the chemistry of the interstellar medium is highly debated and unknown. Only a handful of phosphorus-bearing species have been detected thus far, with the most recent confirmed detection taking place in 2014. The simultaneous detection of molecules such as PO, SH, and OH indicate the possibility of reactive intermediate species existing in the interstellar medium and circumstellar envelopes of evolved stars. To explore this possibility, the [H, P, S, O] tetratomic isomer family was characterized using high level ab initio methods. Aims. The aim of this study is to provide rotational, vibrational, and electronic spectroscopic data to drive experimental and observational detection of new phosphorus and sulfur-bearing molecules. Additionally, chemical pathways are explored to explain possible reservoirs for the as of yet undetected PH and PS diatomic molecules. Methods. Coupled cluster quantum chemistry methods were used to calculate the equilibrium electronic structure followed by the anharmonic treatment of the cubic and quartic force fields to obtain accurate rotational and vibrational data. Møller–Plesset perturbation theory in conjunction with coupled cluster methods were used to explore bimolecular reaction pathways. Multi-reference methods were then used to characterize the photochemical pathways of the excited electronic states and simulate the electronic absorption spectrum. Results. The reaction between detected molecules SH and PO is highly exothermic and forms the HSPO isomer. Deeply submerged transition state barriers allow for facile isomerization to other isomers, especially HOPS. The dominant photochemical process predicted for HOPS is dissociation to form OH + PS, while that of HSPO is a combination of photodissociation to form H + SPO and SH + PO, depending on the wavelength of light absorbed. If PH and PS are formed in the early outflows from evolved stars, bimolecular reactions may act as a reservoir and partially account for their lack of detection to date. The electronic absorption spectrum is predicted to be congested in the 175–200 nm region for both HOPS and HSPO. Differentiating peaks exist >400 nm, which can be used for spectral assignment. Vibrationally corrected rotational constants and anharmonic vibrational frequencies were calculated to assist in the laboratory and observation identification of the most stable molecules. The PO stretch is predicted to be the most intense vibrational mode in both HOPS isomers, and a frequency difference of 20 cm−1 may prove to help differentiate the conformers in an experimental spectrum.
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Jian-Yun, Fang. « Rovibrationally Excited States of Diatomic Molecules ». Acta Physico-Chimica Sinica 8, no 05 (1992) : 625–29. http://dx.doi.org/10.3866/pku.whxb19920510.

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Récamier, J., P. García de León, R. Jáuregui, A. Frank et O. Castaños. « Coherent states for anharmonic diatomic molecules ». International Journal of Quantum Chemistry 89, no 6 (2002) : 494–502. http://dx.doi.org/10.1002/qua.10322.

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Chang, Zhe, Han-Ying Guo et Hong Yan. « Quantum Groups and Spectra of Diatomic Molecules ». Communications in Theoretical Physics 17, no 2 (mars 1992) : 183–204. http://dx.doi.org/10.1088/0253-6102/17/2/183.

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Angelova, M. N., V. K. Dobrev et A. Frank. « Revisiting the quantum group symmetry of diatomic molecules ». European Physical Journal D 31, no 1 (octobre 2004) : 27–37. http://dx.doi.org/10.1140/epjd/e2004-00111-6.

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Eyler, E. E. « Autoionization of nonpenetrating Rydberg states in diatomic molecules ». Physical Review A 34, no 4 (1 octobre 1986) : 2881–88. http://dx.doi.org/10.1103/physreva.34.2881.

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Wright, James S., et Pablo J. Bruna. « Strongly bound doubly excited states of diatomic molecules ». Chemical Physics Letters 156, no 5 (avril 1989) : 533–35. http://dx.doi.org/10.1016/s0009-2614(89)87324-5.

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Amadi, P. O., A. N. Ikot, U. S. Okorie, G. J. Rampho, Hewa Y. Abdullah et B. C. Lütfüoğlu. « Information Entropies for H2 and ScF Diatomic Molecules with Deng- Fan-Eckart Potential ». Revista Mexicana de Física 66, no 6 Nov-Dec (5 novembre 2020) : 742. http://dx.doi.org/10.31349/revmexfis.66.742.

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In this study, the Shannon entropy and the Fisher information is investigated with molecular Deng-Fan-Eckart potential for the diatomic molecules and ScF in position and momentum spaces in three dimensions for the ground and the excited states. The results were numerically obtained for diatomic molecules. Localization is observed for Shannon entropy and delocalization for Fisher information for both molecules in the position and momentum spaces. The uncertainty relations for the selected diatomic molecules were satisfied accordingly.
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Bouaziz, Djamil, et Abdelmalek Boukhellout. « Pseudoharmonic oscillator in quantum mechanics with a minimal length ». Modern Physics Letters A 29, no 28 (14 septembre 2014) : 1450143. http://dx.doi.org/10.1142/s0217732314501430.

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The pseudoharmonic oscillator potential is studied in non-relativistic quantum mechanics with a generalized uncertainty principle characterized by the existence of a minimal length scale, [Formula: see text]. By using a perturbative approach, we derive an analytical expression of the energy spectrum in the first-order of the minimal length parameter β. We investigate the effect of this fundamental length on the vibration–rotation energy levels of diatomic molecules through this potential function interaction. We explicitly show that the minimal length would have some physical importance in studying the spectra of diatomic molecules.
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Esquivel, Rodolfo O., Nelson Flores-Gallegos, Moyocoyani Molina-Espíritu, A. R. Plastino, Juan Carlos Angulo, Juan Antolín et Jesús S. Dehesa. « Quantum entanglement and the dissociation process of diatomic molecules ». Journal of Physics B : Atomic, Molecular and Optical Physics 44, no 17 (12 août 2011) : 175101. http://dx.doi.org/10.1088/0953-4075/44/17/175101.

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Grado-Caffaro, M. A., et M. Grado-Caffaro. « Diatomic gasdynamic lasing molecules as quantum quasi-harmonic oscillators ». Optik 120, no 9 (mai 2009) : 447–48. http://dx.doi.org/10.1016/j.ijleo.2007.11.004.

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Yang, Ciann-Dong, et Hung Jen Weng. « Complex dynamics in diatomic molecules. Part II : Quantum trajectories ». Chaos, Solitons & ; Fractals 38, no 1 (octobre 2008) : 16–35. http://dx.doi.org/10.1016/j.chaos.2007.03.011.

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Subramaniam, Ravi P., Michael A. Lee, Kevin E. Schmidt et Jules W. Moskowitz. « Quantum simulation of the electronic structure of diatomic molecules ». Journal of Chemical Physics 97, no 4 (15 août 1992) : 2600–2608. http://dx.doi.org/10.1063/1.463048.

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Lu, Jun. « Analytic Quantum Mechanics of Diatomic Molecules with Empirical Potentials ». Physica Scripta 72, no 5 (1 janvier 2005) : 349–52. http://dx.doi.org/10.1238/physica.regular.072a00349.

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Chang, Zhe, et Hong Yan. « The SUq(2) quantum group symmetry and diatomic molecules ». Physics Letters A 154, no 5-6 (avril 1991) : 254–58. http://dx.doi.org/10.1016/0375-9601(91)90816-q.

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Laricchiuta, Annarita, Roberto Celiberto et Gianpiero Colonna. « Electron Impact Ionization of Metastable States of Diatomic Molecules ». Atoms 10, no 1 (22 décembre 2021) : 2. http://dx.doi.org/10.3390/atoms10010002.

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The Binary-Encounter Bethe approach was applied to the estimation of total ionization induced by electron impact in metastable states of diatomic molecules. The cross sections recently obtained for N2 and CO are reviewed and the new results for H2 are presented, discussing their reliability through the comparison with other theoretical methods.
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Kovalenko, Laurie J., et John B. Delos. « Semiclassical model of Λ-doublet states in diatomic molecules ». Journal of Chemical Physics 107, no 14 (8 octobre 1997) : 5460–72. http://dx.doi.org/10.1063/1.474251.

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Boldyrev, Alexander I., et Jack Simons. « Diatomic molecules containing electropositive atoms favor high-spin states ». Journal of Physical Chemistry 97, no 8 (février 1993) : 1526–32. http://dx.doi.org/10.1021/j100110a012.

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