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Gotowa bibliografia na temat „Oppenheimer Molecular”

Autor: Grafiati

Data publikacji: 6 września 2023

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Artykuły w czasopismach na temat "Oppenheimer Molecular"

Jasper, Ahren W., Shikha Nangia, Chaoyuan Zhu i Donald G. Truhlar. "Non-Born−Oppenheimer Molecular Dynamics". Accounts of Chemical Research 39, nr 2 (luty 2006): 101–8. http://dx.doi.org/10.1021/ar040206v.

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Cassidy, David C. "Oppenheimer's first paper: Molecular band spectra and a professional style". Historical Studies in the Physical and Biological Sciences 37, nr 2 (1.03.2007): 247–70. http://dx.doi.org/10.1525/hsps.2007.37.2.247.

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Beginning early in the 20th century spectroscopists attributed the infrared band spectra emitted by diatomic molecules to quantum vibration and rotation modes of the molecules. Because of these relatively simple motions, band spectra offered a convenient .rst phenomenon to which to apply formulations of the new quan-tum mechanics in 1926. In his .rst paper, completed in Cambridge in May 1926, Oppenheimer presented a derivation of the frequencies and relative intensities of the observed spectral lines on the basis of Paul Dirac's new quantum commutator algebra. At the same time Lucy Mensing published a similar derivation utiliz-ing matrix mechanics, as did Edwin Fues utilizing wave mechanics. Analyses of Oppenheimer's paper and of its historical and scienti.c contexts offer insights into the new quantum mechanics and its utilization and reception during this brief period of competing formalisms, and into the characteristic features of Oppenheimer's later style of research and publication.

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Sordoni, Vania. "Molecular scattering and Born-Oppenheimer approximation". Journal of the London Mathematical Society 81, nr 1 (21.12.2009): 202–24. http://dx.doi.org/10.1112/jlms/jdp067.

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Mátyus, Edit. "Pre-Born–Oppenheimer molecular structure theory". Molecular Physics 117, nr 5 (14.10.2018): 590–609. http://dx.doi.org/10.1080/00268976.2018.1530461.

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Niklasson, Anders M. N., i Christian F. A. Negre. "Shadow energy functionals and potentials in Born–Oppenheimer molecular dynamics". Journal of Chemical Physics 158, nr 15 (21.04.2023): 154105. http://dx.doi.org/10.1063/5.0146431.

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In Born–Oppenheimer molecular dynamics (BOMD) simulations based on the density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative self-consistent field optimization procedure, which, in practice, never is fully converged. The calculated energies and forces are, therefore, only approximate, which may lead to an unphysical energy drift and instabilities. Here, we discuss an alternative shadow BOMD approach that is based on backward error analysis. Instead of calculating approximate solutions for an underlying exact regular Born–Oppenheimer potential, we do the opposite. Instead, we calculate the exact electron density, energies, and forces, but for an underlying approximate shadow Born–Oppenheimer potential energy surface. In this way, the calculated forces are conservative with respect to the approximate shadow potential and generate accurate molecular trajectories with long-term energy stabilities. We show how such shadow Born–Oppenheimer potentials can be constructed at different levels of accuracy as a function of the integration time step, δt, from the constrained minimization of a sequence of systematically improvable, but approximate, shadow energy density functionals. For each energy functional, there is a corresponding ground state Born–Oppenheimer potential. These pairs of shadow energy functionals and potentials are higher-level generalizations of the original “zeroth-level” shadow energy functionals and potentials used in extended Lagrangian BOMD [Niklasson, Eur. Phys. J. B 94, 164 (2021)]. The proposed shadow energy functionals and potentials are useful only within this extended dynamical framework, where also the electronic degrees of freedom are propagated as dynamical field variables together with the atomic positions and velocities. The theory is quite general and can be applied to MD simulations using approximate DFT, Hartree–Fock, or semi-empirical methods, as well as to coarse-grained flexible charge models.

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Bubin, Sergiy, Michele Pavanello, Wei-Cheng Tung, Keeper L. Sharkey i Ludwik Adamowicz. "Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians". Chemical Reviews 113, nr 1 (październik 2012): 36–79. http://dx.doi.org/10.1021/cr200419d.

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Odell, Anders, Anna Delin, Börje Johansson, Marc J. Cawkwell i Anders M. N. Niklasson. "Geometric integration in Born-Oppenheimer molecular dynamics". Journal of Chemical Physics 135, nr 22 (14.12.2011): 224105. http://dx.doi.org/10.1063/1.3660689.

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Patchkovskii, Serguei. "Electronic currents and Born-Oppenheimer molecular dynamics". Journal of Chemical Physics 137, nr 8 (28.08.2012): 084109. http://dx.doi.org/10.1063/1.4747540.

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Martínez, Enrique, Marc J. Cawkwell, Arthur F. Voter i Anders M. N. Niklasson. "Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics". Journal of Chemical Physics 142, nr 15 (21.04.2015): 154120. http://dx.doi.org/10.1063/1.4917546.

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Niklasson, Anders M. N., i Marc J. Cawkwell. "Generalized extended Lagrangian Born-Oppenheimer molecular dynamics". Journal of Chemical Physics 141, nr 16 (28.10.2014): 164123. http://dx.doi.org/10.1063/1.4898803.

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Rozprawy doktorskie na temat "Oppenheimer Molecular"

Tung, Wei-Cheng. "Accurate Born-Oppenheimer Molecular Calculation with Explicitly Correlated Gaussian Function". Diss., The University of Arizona, 2012. http://hdl.handle.net/10150/265398.

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The research over-viewed in this dissertation concerns very accurate variational calculations of the molecular systems with more than two electrons under the assumption of the Born-Oppenheimer (BO) approximation. The centerpiece of this research is the use of explicitly correlated Gaussian (ECG) basis functions with floating centers to generate the potential energy curve (PEC) and potential energy surface (PES) of the considered molecular systems. One challenge of such calculations is the occurrence of the linear dependency between basis functions in the process of basis set optimization. The BO PECs generated with ECG basis sets were limited to two-electron molecular systems for a few decades prior to the implementation of the author's approaches to this issue. These approaches include methods for a partial remedy to linear dependence, better guessing of initial basis functions, permanently removing the restriction of memory usage in parallel computer systems, and efficiently paralleling the calculations. The approach effectively utilizing the super computer systems yields benefits not only to the ECG calculations but could also be useful in the fields that require the significant amount of the computational resources. These procedures were implemented in computer codes that were run quite extensively on several parallel computer systems during the period of the author's Ph.D study. The calculated adiabatic PECs and the rovibrational energy levels are proven to be the most accurate ones to date. The dissertation is primarily based on the content of the papers that were published in co-authorship with my scientific advisor and other collaborators in several scientific journals. It also includes some details that were not considered in the publications but are essential for the completeness and good understanding of the presented work. In order to provide readers an insight into the development of the ECG based BO molecular calculation, the published results of many calculations are classified and presented in a comprehensive way.

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Bubin, Sergiy. "Accurate Non-Born--Oppenheimer Variational Calculations of Small Molelcular Systems". Diss., Tucson, Ariz. : University of Arizona, 2006. http://etd.library.arizona.edu/etd/GetFileServlet?file=file:///data1/pdf/etd/azu%5Fetd%5F1695%5F1%5Fm.pdf&type=application/pdf.

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Ashida, Sohei. "Molecular predissociation resonances below an energy level crossing". Kyoto University, 2018. http://hdl.handle.net/2433/232215.

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Bubin, Sergiy, Monika Stanke i Ludwik Adamowicz. "Relativistic corrections for non-Born-Oppenheimer molecular wave functions expanded in terms of complex explicitly correlated Gaussian functions". AMER PHYSICAL SOC, 2017. http://hdl.handle.net/10150/624941.

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In our previous work S. Bubin et al., Chem. Phys. Lett. 647, 122 (2016), it was established that complex explicitly correlated one-center all-particle Gaussian functions (CECGs) provide effective basis functions for very accurate nonrelativistic molecular non-Born-Oppenheimer calculations. In this work, we advance the molecular CECGs approach further by deriving and implementing algorithms for calculating the leading relativistic corrections within this approach. The algorithms are tested in the calculations of the corrections for all 23 bound pure vibrational states of the HD+ ion.

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Marmitt, Sandro. "Investigação mecanística de ciclios orgânicos para fixação de CO2 na presença de líquidos iônicos : uma abordagem teórico-computacional". reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2015. http://hdl.handle.net/10183/134192.

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A constante emissão de CO2 na atmosfera devido a fontes antropogênica despertou uma preocupação crescente em função da sua atuação no efeito estufa. Um número crescente de metodologias para redução da concentração deste gás na atmosfera vem sendo proposta e uma alternativa atrativa é a da inserção do CO2 em anéis epóxidos para formação de carbonatos cíclicos. Apesar de já existirem inúmeros trabalhos a respeito destas reações, o mecanismo pelo qual elas ocorrem não está completamente esclarecido. Neste trabalho é apresentado o estudo mecanístico da cicloadição de CO2 em diferentes epóxidos catalisada por líquidos iônicos haletos de alquil-imidazólios, CnMIm X (n = 1, 2, 3, 4 e X = Cl, Br, I), através da Teoria do Funcional da Densidade empregando-se o funcional !B97X-D e o conjunto de base 6-31G(d,p) e LanL2DZ (somente para o I). Propuseram-se duas rotas distintas para o mecanismo, uma composta por três etapas e outra composta por somente duas etapas. Ambas as rotas tiveram a primeira etapa como sendo a mais energética e correspondendo à abertura do anel epóxido e mostraram ser competitivas entre si energeticamente. Esta etapa mostrou depender de ambos cátion e ânion do catalisador para ocorrer, onde uma ligação de hidrogênio não clássica com o H2 do imidazólio aparece no estado de transição. Verificou-se que no geral a energia de ativação da reação diminui com o aumento da cadeia alquílica do cátion imidazólio assim como diminui com o aumento do caráter nucleofílico do haleto (Cl > Br > I). O substituinte do anel epóxido também exerce influência sobre a energia de ativação da reação, porém não há uma tendência bem definida. Constatou-se que o sítio mais favorável para ataque nucleofílico é o carbono não substituído do anel epóxido tanto pela diferença de energia quanto por análise de índices de reatividade de Fukui e de interações não covalentes. Uma análise de 14 funcionais da densidade e do método perturbativo de segunda ordem MP2 em comparação ao método composto G4MP2 revelaram a forte dependência das energias de ativação com o método empregado. Através de cálculos de dinâmica molecular clássica foi possível estudar dinamicamente o sistema brometo de 1-butil-3-metil imidazólio, o óxido de estireno e o CO2 e notou-se a formação de duas fases com a presença de uma interface. Adicionalmente, observou-se que a probabilidade da reação ocorrer no bulk do líquido iônico é maior, pois a proporção catalisador/substrato é maior nesta região. Por meio da dinâmica molecular de Born-Oppenheimer constatou-se que o anel epóxido também pode ser ativado através de interações com os hidrogênios H4 e H5 do anel imidazólio.
The constant emission of CO2 into the atmosphere due to anthropogenic sources has generated a growing concern regarding the greenhouse effect. Many methodologies to reduce the atmospheric CO2 concentration have been proposed and an alternative is the insertion of CO2 into epoxides to form cyclic carbonates. Although there are a lot of studies in this area, the reaction mechanism by which they occur is still unclear. In this work the cycloaddition mechanism of CO2 into different epoxides catalyzed by alkyl-imidazolium halide ionic liquids, CnMIm X (n = 1, 2, 3, 4 e X = Cl, Br, I), is presented. Density Functional Theory in conjunction with the functional !B97X-D and 6-31G(d,p) and LanL2DZ (for I atoms) basis sets were employed. Two distinct routes were proposed for the mechanism: one composed of three steps and another composed by only two steps. Both routes showed that the first step regarding the epoxide ring opening is the determined one and they are energetically competitive with each other. This step depends on both cation and anion from the catalyst to proceed through a non-classical hydrogen bond in the transition state. It was found that the activation energy decreases with the chain length of the alkyl group from the imidazolium ring as well as with the nucleophilic character of the halide (Cl > Br > I). The epoxide ring substituent also exerts influence on the activation energy of this reaction, but there is no well defined behaviour. The most favourable site for nucleophilic attack is the non-substituted epoxide ring carbon as was shown by the reaction energy difference and through reactive Fukui index and non-covalent interaction (NCI) analysis. 14 exchange-correlation density functionals were investigated and compared to the well established second order perturbation theory (MP2) method and G4MP2 composite method. One found out that the activation energies strongly depends on the chosen method. Through classical molecular dynamics it was possible to study the system 1-butyl-3-methyl-imidazolium bromide together with styrene oxide and CO2 e the formation of two phases with the presence of an interface was observed. Additionally, it was shown that the probability of the reaction to occur in the ionic liquid bulk is bigger because the catalyst/substrate proportion is bigger in this region. Born-Oppenheimer molecular dynamics was used to prove that the H4 and H5 hydrogen atoms from the imidazolium ring may interact with the oxygen atom from the epoxide and activate the C–O bond for the reaction to proceed.

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Mbongo, Djimbi Duval. "Déposition des molécules de ferrocène sur une surface de Cu(111) et modifications des états d'interfaces à la suite d'une déposition d'atomes métalliques : étude par dynamique moléculaire par premiers principes". Thesis, Strasbourg, 2012. http://www.theses.fr/2012STRAE049.

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Dans cette thèse, l'étude de la dépostion des molécules de ferrocène sur un substrat de Cu(111) par des simulations de dynamique moléculaire par premiers principes, en particulier, la dynamique moléculaire utilisant l'approche de Born-Oppenheimer (BOMD: Born-Oppenheimer Molecular Dynamics) et celle utilisant la fonctionnelle de l'énergie libre (FEMD: Free Energy Molecular Dynamics), combinées avec les études expérimentales par microscopie à effet tunnel (STM) à basse température et à courant constant ont montré que ces molécules de ferrocène peuvent être physisorbées sur un substrat de cuivre sans donner lieu à une dissociation moléculaire. Ce qui constitue un système idéal pour étudier la dynamique des états d'interfaces et leur réactivité par rapport à la déposition d’atomes métalliques. En particulier, la déposition d'un atome de Cuivre au dessus d'une molécule de ferrocène équilibrée sur le substrat de cuivre, conduit à un transfert de charges de cet atomes vers le substrat de Cu(111). On montre aussi que ces états d'interfaces ont le comportement bidimensionnel d'un gas d'électrons libres
First-principles simulations studies, in particular Born-Oppenheimer molecular dynamics (BOMD) and free energy molecular dynamics (FEMD), combined with low-temperature scanning tunneling microscopy (STM) and spectroscopy reveal a non dissociative physisorption of ferrocene molecules on a Cu(111) surface, giving rise to ordered molecular layers. At the interface, a 2D-like electronic band is found, which shows an identical dispersion as the Cu(111) Shockley surface-state band. Subsequent deposition of Cu atoms forms charged organometallic compounds that localize interface-state electrons

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Sebbari, Karim. "Modélisation de l’adsorption de l’ion uranyle aux interfaces eau/TiO2 et eau/NiO par dynamique moléculaire Born-Oppenheimer". Thesis, Paris 11, 2011. http://www.theses.fr/2011PA112226/document.

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Ce travail, effectué dans le cadre d’une collaboration entre l’IPN d’Orsay et EDF, contribue aux études destinées à améliorer la compréhension du comportement des radioéléments en production (centrale en fonctionnement) et à l’aval du cycle électronucléaire (stockage géologique profond des déchets). Le comportement et l’évolution des radioéléments sont fortement dépendants des interactions aux interfaces eau / surface minérale, phénomènes complexes et souvent difficiles à caractériser in situ (en particulier, dans le cas du circuit primaire des centrales REP). La dynamique moléculaire basée sur la théorie de la fonctionnelle de la densité apporte des éléments de compréhension sur l’évolution des structures d’équilibre en prenant en compte explicitement la solvatation et les effets de la température sur les mécanismes d’interaction. Dans un premier temps, le comportement de l’ion uranyle en solution et à l’interface d’un système modèle eau / TiO2 à température ambiante a été simulé et validé par la confrontation avec des résultats expérimentaux et des calculs de DFT statiques. Dans un deuxième temps, cette approche a été employée sur ce même système, à des fins prédictives, pour étudier l’effet d’une élévation de la température. La rétention de l’ion augmente avec la température en accord avec les données expérimentales obtenues sur d’autres systèmes, et conduit également à une modification du complexe de surface. Dans un troisième temps, une étude similaire a été effectuée à l’interface eau / NiO, produit de corrosion présent dans le circuit primaire des centrales nucléaires, pour lequel peu de données expérimentales sont disponible actuellement
This study, performed within the framework of an EDF and IPN of Orsay partnership, contributes to the studies intended to improve the understanding of the radioelement behaviour in service (nuclear power plant) and at the end of the uranium fuel cycle (deep geologic repository). The behaviour and the evolution of radioelement depend mainly on the interactions at the water / mineral interfaces, which are complex and often difficult to characterize in situ (in particular, in the PWR primary circuit). Molecular dynamic simulations based on the Density Functional Theory provide some insight to understand the evolution of the structures against the solvation and the effects of the temperature on the interaction mechanisms. At first, the behaviour of the uranyl ion at room temperature in solution and at the water / TiO2 interface, as a system model, has been studied and validated by the systematic comparisons with the experimental and static DFT calculations data. Secondly, this approach was used on the same system, in predictive purposes, to study the effect of a temperature rise. The retention of the ion increases with the temperature in agreement with the experimental data obtained on other systems, and led also to a modification of the surface complex. Finally, a similar study has been performed at the water / NiO interface, which corresponds to a corrosion product present in the primary circuit of nuclear power plants, but for which few experimental data are currently available

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Temelso, Berhane. "Computation of Molecular Properties at the Ab Initio Limit". Diss., Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/14638.

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The accuracy of a quantum chemical calculation inherently depends on the ability to account for the completeness of the one- and n-particle spaces. The size of the basis set used can be systematically increased until it reaches the complete one-particle basis set limit (CBS) while the n-particle space approaches its exact full conﬁguration interaction (FCI) limit by following a hierarchy of electron correlation methods developed over the last seventy years. If extremely high accuracy is desired, properly correcting for very small effects such as those resulting the Born-Oppenheimer approximation and the neglect of relativistic effects becomes indispensable. For a series of chemically interesting and challenging systems, we identify the limits of conventional approaches and use state-of-the-art quantum chemical methods along with large basis sets to get the “right answer for the right reasons.” First, we quantify the importance of small effects that are ignored in conventional quantum chemical calculations and manage to achieve spectroscopic accuracy (agreement of 1 cm−1 or less with experimental harmonic vibrational frequencies) for BH, CH+ and NH. We then definitively resolve the global minimum structure for Li₆ , Li₆⁺ , and Li₆- using high accuracy calculations of the binding energies, ionization potentials, electron affinities and vertical excitation spectra for the competing isomers. The same rigorous approach is used to study a series of hydrogen transfer reactions and validate the necessary parameters for the hydrogen abstraction and donation steps in the mechanosynthesis of diamondoids. Finally, in an effort to overcome the steep computational scaling of most high-level methods, a new hybrid methodology which scales as O(N⁵) but performs comparably to O(N⁶) methods is benchmarked for its performance in the equilibrium and dissociation regimes.

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Li, Gang. "Fourier Transform Spectroscopy of Selected Transient Species". Thesis, University of Waterloo, 2003. http://hdl.handle.net/10012/1230.

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The procedures and results of experimental and/or theoretical studies of four transient molecules, GeO, WO, BeH, and MgH are reported in the thesis. Two of them, GeO and WO, are diatomic molecules composed of relatively heavy atoms, and the other two are diatomic molecules with hydrogen as one of their component atoms. The GeO species was generated using a high temperature furnace. The rovibrational spectrum of five isotopomers were detected in emission using a Bruker IFS 120 HR Fourier transform spectrometer. Combined-isotopomer Dunham-type molecular constants have been derived for GeO using the DSParFit computer program. Analysis shows that the Born-Oppenheimer approximation is valid, as expected, for a molecule containing heavy atoms. The WO molecule was generated using a microwave discharge cell, and the spectra of electronic transitions of various systems were detected in emission using both the Bruker IFS 120 HR Fourier transform spectrometer at Waterloo and the McMath Pierce One-Meter Fourier transform spectrometer at the National Solar Observatory in Arizona. The ground electronic state has been confirmed to be X³Σ^- based on the analysis of seven 0-0 bands. BeH and MgH are typical molecules with hydrogen as one of their component atoms, and the effects of Born-Oppenheimer breakdown were expected. Both of these molecules have rotational perturbations in their excited electronic states. A 'new' method of data processing was used, i. e. , treating the electronic data as if they were from fluorescence series. Thus the harmful influence of the perturbed upper electronic states on the ground electronic state molecular constants is eliminated. By using the DSParFit computer program, accurate sets of combined-isotopomer Dunham-type molecular constants have been derived for the ground electronic states of the two molecules, and Born-Oppenheimer breakdown correction terms have been obtained.

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Kozlowski, Pawel Michal. "Molecules without the Born-Oppenheimer approximation". Diss., The University of Arizona, 1992. http://hdl.handle.net/10150/186023.

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General formalism for the application of explicitly correlated Gaussian-type basis functions for nonadiabatic calculations on many-body systems is presented. In this approach the motions of all particles (electrons and nuclei) are correlated at the same time. The energy associated with the external degrees of freedom, i.e., the motion of the center-of-mass, is eliminated in an effective way from the total energy of the system. Methodology for construction of the many-body nonadiabatic wave function and algorithms for evaluation of the multicenter and multiparticle integrals involving explicity correlated Gaussian cluster functions are derived and computationally implemented. Then analytical derivation of multi-center and multi-particle integrals for explicitly correlated Cartesian Gaussian-type cluster functions is demonstrated. The evaluation method is based on application of raising operators which transform spherical cluster Gaussian functions into Cartesian Gaussian functions. Next, the Newton-Raphson procedure for optimization of the non-linear parameters (Gaussian exponents) appearing in the Gaussian-type cluster functions is developed. The procedure employs the first and second analytical derivatives of the variational functional with respect to the Gaussian exponents. The computational implementation of Newton-Raphson optimization procedure is described and some numerical calculations are presented. Finally, the methodology for generating higher nonadiabatic rotational states is presented.

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Książki na temat "Oppenheimer Molecular"

Baer, M. Beyond Born-Oppenheimer. New York: John Wiley & Sons, Ltd., 2006.

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Molecular propagation through electron energy level crossings. Providence, RI: American Mathematical Society, 1994.

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Baer, M. Beyond Born-Oppenheimer: Conical intersections and electronic nonadiabatic coupling terms. Hoboken, NJ: Wiley-Interscience, 2006.

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Beyond Born-Oppenheimer: Electronic non-adiabatic coupling terms and conical intersections. Hoboken, N.J: Wiley, 2006.

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Wolfgang, Domcke, Yarkony David i Köppel Horst, red. Conical intersections: Electronic structure, dynamics & spectroscopy. River Edge, NJ: World Scientific, 2004.

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Vania, Sordon, red. Twisted pseudodifferential calculus and application to the quantum evolution of molecules. Providence, R.I: American Mathematical Society, 2009.

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(Editor), Wolfgang Domcke, David R. Yarkony (Editor) i Horst Koppel (Editor), red. Conical Intersections: Electronic Structure, Dynamics & Spectroscopy (Advanced Series in Physical Chemistry). World Scientific Publishing Company, 2004.

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Henriksen, Niels Engholm, i Flemming Yssing Hansen. Introduction. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0001.

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This introductory chapter considers first the relation between molecular reaction dynamics and the major branches of physical chemistry. The concept of elementary chemical reactions at the quantized state-to-state level is discussed. The theoretical description of these reactions based on the time-dependent Schrödinger equation and the Born–Oppenheimer approximation is introduced and the resulting time-dependent Schrödinger equation describing the nuclear dynamics is discussed. The chapter concludes with a brief discussion of matter at thermal equilibrium, focusing at the Boltzmann distribution. Thus, the Boltzmann distribution for vibrational, rotational, and translational degrees of freedom is discussed and illustrated.

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Części książek na temat "Oppenheimer Molecular"

Köuppel, H., W. Domcke i L. S. Cederbaum. "Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation". W Advances in Chemical Physics, 59–246. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470142813.ch2.

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Mead, C. Alden. "The Born-Oppenheimer Approximation in Molecular Quantum Mechanics". W Mathematical Frontiers in Computational Chemical Physics, 1–17. New York, NY: Springer US, 1988. http://dx.doi.org/10.1007/978-1-4684-6363-7_1.

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Lemus, R., i A. Frank. "Molecular Symmetry Adapted Bases in the Born-Oppenheimer Approximation". W Symmetries in Science V, 429–46. Boston, MA: Springer US, 1991. http://dx.doi.org/10.1007/978-1-4615-3696-3_20.

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Liang, K. K., J. C. Jiang, V. V. Kislov, A. M. Mebel, S. H. Lin i M. Hayashi. "The Crude Born-Oppenheimer Adiabatic Approximation of Molecular Potential Energies". W Advances in Chemical Physics, 505–55. New York, USA: John Wiley & Sons, Inc., 2003. http://dx.doi.org/10.1002/0471433462.ch9.

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Bergold, Paul, i Cesare Tronci. "Madelung Transform and Variational Asymptotics in Born-Oppenheimer Molecular Dynamics". W Lecture Notes in Computer Science, 231–41. Cham: Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-38299-4_25.

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Fonseca, A. C., i M. T. Pe͂na. "Faddeev-Born-Oppenheimer Equations for Molecular Three-Body Systems: Application to H 2 +". W Few-Body Problems in Particle, Nuclear, Atomic, and Molecular Physics, 331–47. Vienna: Springer Vienna, 1987. http://dx.doi.org/10.1007/978-3-7091-8956-6_25.

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Pezeshki, Soroosh, i Hai Lin. "Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics". W Challenges and Advances in Computational Chemistry and Physics, 93–113. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-21626-3_3.

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Truhlar, Donald G. "Decoherence in Combined Quantum Mechanical and Classical Mechanical Methods for Dynamics as Illustrated for Non-Born–Oppenheimer Trajectories". W Quantum Dynamics of Complex Molecular Systems, 227–43. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-34460-5_9.

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Cabral, Benedito J. C., K. Coutinho i S. Canuto. "Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics". W Challenges and Advances in Computational Chemistry and Physics, 197–217. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-21626-3_7.

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Bubin, Sergiy, Mauricio Cafiero i Ludwik Adamowicz. "Non-Born-Oppenheimer Variational Calculations of Atoms and Molecules with Explicitly Correlated Gaussian Basis Functions". W Advances in Chemical Physics, 377–475. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2005. http://dx.doi.org/10.1002/0471739464.ch6.

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Streszczenia konferencji na temat "Oppenheimer Molecular"

Calaminici, Patrizia, Andreas M. Köster, José Manuel Vásquez-Pérez i Gabriel Ulises Gamboa Martínez. "Metal cluster structures and properties from Born-Oppenheimer molecular dynamics". W PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010). AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4906629.

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Nakashima, Hiroyuki, i Hiroshi Nakatsuji. "Analytical potential curve from Non-Born-Oppenheimer wave function: Application to hydrogen molecular ion". W INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2016 (ICCMSE 2016). Author(s), 2016. http://dx.doi.org/10.1063/1.4968643.

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Dattani, Nikesh, i Staszek Welsh. "ACCURATE, ANALYTIC, EMPIRICAL POTENTIALS AND BORN-OPPENHEIMER BREAKDOWN FUNCTIONS FOR THE X(11Σ)-STATES OF BeH, BeD, and BeT". W 69th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2014. http://dx.doi.org/10.15278/isms.2014.fa03.

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Julienne, Paul S. "Calculations on nonadiabatic dynamics in photoassisted collisions". W International Laser Science Conference. Washington, D.C.: Optica Publishing Group, 1986. http://dx.doi.org/10.1364/ils.1986.fd2.

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The close-coupled theory of scattering in a radiation field can be successfully used to predict excited atomic alignment (orientation) and fine structure branching when linearly (circularly) polarized laser light is absorbed by the transient quasi-molecule formed during a strong atomic collision. Specific calculations based on ab initio molecular potentials have been carried out for Sr + Ar and Na + He and Ar. Generally good agreement is found between calculated and measured branching fractions as a function of detuning up to several hundred cm-1 from the atomic resonant transition frequency. An analysis of the scattering wave function shows how the transition amplitudes can be factored into separate parts representing Franck-Condon excitation and half-collision dynamics, as for photodissociation phenomena. A simple recoil limit applies when the atoms separate in a time short compared to the time scale of angular momentum recoupling. Departures from the recoil limit can be explained in terms of axis rotation dynamics and the crossing of molecular Born-Oppenheimer potential curves.

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Lee, Y. M., J. S. Wu, T. F. Jiang i Y. S. Chen. "Direct Numerical Simulation of the Interaction of an Ultra Short-Pulsed Intense Laser With a H2+ Molecule". W ASME 2008 First International Conference on Micro/Nanoscale Heat Transfer. ASMEDC, 2008. http://dx.doi.org/10.1115/mnht2008-52350.

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In this paper, interactions of a linearly polarized ultra short-pulsed intense laser with a single H2+ molecule at various angles of incidence are studied by directly solving the time-dependent three-dimensional Schrodinger equation (TDSE), assuming Born-Oppenheimer approximation. An explicit stagger-time algorithm is employed for time integration of the TDSE, in which the real and imaginary parts of the wave function are defined at alternative times, while a cell-centered finite-volume method is utilized for spatial discretization of the TDSE on Cartesian grids. The TDSE solver is then parallelized using domain decomposition method on distributed memory machines by applying a multi-level graph-partitioning technique. The solver is applied to simulate laser-molecular interaction with test conditions including: laser intensity of 0.5*1014 W/cm2, wavelength of 800 nm, three pulses in time, angle of incidence of 0–90° and inter-nuclear distance of 2 a.u.. Simulation conditions include 4 million hexahedral cells, 90 a.u. long in z direction, and time-step size of 0.005 a.u.. Ionization rates, harmonic spectra and instantaneous distribution of electron densities are then obtained from the solution of the TDSE. Future possible extension of the present method is also outlined at the end of this paper.

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Boguslavskiy, A. E., D. Townsend, M. S. Schuurman i A. Stolow. "Non-Born-Oppenheimer wavepacket revivals in a polyatomic molecule". W International Conference on Ultrafast Phenomena. Washington, D.C.: OSA, 2010. http://dx.doi.org/10.1364/up.2010.the35.

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Alijah, Alexander, i Geoffrey Duxbury. "Renner Teller and Spin-orbit Perturbations in Triatomic Molecules". W High Resolution Spectroscopy. Washington, D.C.: Optica Publishing Group, 1993. http://dx.doi.org/10.1364/hrs.1993.mb6.

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Recent high resolution experimental studies of the electronic spectra of triatomic dihydrides and their ions have provided a severe test of current models of electronic orbital angular momentum-nuclear - vibrational angular momentum coupling. This coupling is associated with the breakdown of the Born-Oppenheimer separation of electronic orbital and nuclear motion, the Renner-Teller effect, and also with spin-orbit coupling.

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Mabrouk, N., H. Berriche, F. X. Gadea, Theodore E. Simos i George Maroulis. "Theoretical Study of the CsLi Molecule Beyond the Born-Oppenheimer Approximation". W COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2836051.

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Li, Muzi. "Redshift in High-order harmonic generation from diatomic molecules in non-Born- Oppenheimer approximation". W International Symposium on Ultrafast Phenomena and Terahertz Waves. Washington, D.C.: OSA, 2016. http://dx.doi.org/10.1364/isuptw.2016.it2a.27.

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Belkacem, A. "Probing non-Born-Oppenheimer dynamics and conical intersections in polyatomic molecules using two-color femtosecond XUV pulses". W Laser Science. Washington, D.C.: OSA, 2012. http://dx.doi.org/10.1364/ls.2012.ltu4h.2.

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