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Rozprawy doktorskie na temat „Weakly Bound Molecules/Complexes”

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Data publikacji: 7 września 2023

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Sprawdź 31 najlepszych rozpraw doktorskich naukowych na temat „Weakly Bound Molecules/Complexes”.

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1

Low, Russell John. "High resolution spectroscopy of weakly bound molecular complexes." Thesis, University of Oxford, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.296861.

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2

Roehrig, Mark August. "Microwave measurements on transition metal and weakly bound molecular complexes." Diss., The University of Arizona, 1993. http://hdl.handle.net/10150/186164.

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High resolution microwave spectra for the transition metal compounds cobalt tri-carbonyl nitrosyl (Co(CO)₃NO), cyclopentadienyl cobalt di-carbonyl (CpCo(CO)₂), and cyclopentadienyl manganese tri-carbonyl (CpMn(CO)₃) were obtained for the first time using pulsed beam Fourier transform spectroscopy. An oblate symmetric top spectrum was measured for Co(CO)₃NO and the first gas phase value of the cobalt nuclear quadrupole coupling parameter was obtained. The asymmetric top hindered rotor spectrum for CpCo(CO)₂ was measured and a barrier to internal rotation was estimated from the spectrum. Analysi
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3

Goodwin, E. J. "An investigation of the rotational spectra of weakly bound complexes." Thesis, University of Exeter, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.373819.

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4

Lv, Dingding <1992&gt. "Non-covalent interactions in weakly bound molecular complexes: a high-resolution rotational spectroscopy study." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2022. http://amsdottorato.unibo.it/10095/7/Dingding%20Lv%20Thesis%202022-03-21.pdf.

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My research interests during my doctoral years have been focused on high resolution rotational studies of molecules and weakly bound molecular complexes. Information on the molecular structure, internal motions and intermolecular interactions that can be obtained by applying suitable theoretical models to the analysis of these unusually complex spectra allows the determination and understanding of the driving forces involved in formation of the molecular complex. In this way, many types of non-covalent interactions have been characterized, from pure van der Waals interactions in complexes of r
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5

López, José G. "Theoretical studies of the dynamics and spectroscopy of weakly bound systems." The Ohio State University, 2005. http://rave.ohiolink.edu/etdc/view?acc_num=osu1127220592.

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6

Brown, D. F. R. "Quantum simulations of weakly bound molecules." Thesis, University of Cambridge, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.597004.

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This thesis is concerned with the computational simulation of weakly bound molecules. Two general methods of producing potential energy surfaces, Neural Networks and Gaussian processes, are described and evaluated. The Neural Network method is used to generate potential functions for HF-HCI, H<SUB>2</SUB>-HF and H<SUB>2</SUB>-HCI from good quality <I>ab initio </I>data. These surfaces are used by the diffusion Monte Carlo algorithm to solve the vibrational Schrödinger equation for the ground state of the above clusters. In addition, the DMC method is used in a size selective study of the N<SUP
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7

Krause, Paul James. "Vibrational predissociation in weakly bound molecules." Thesis, University College London (University of London), 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.313784.

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8

Peebles, Sean Andrew. "Weakly bound complexes : experiments and models." Thesis, University of Exeter, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.294475.

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9

Tantirungrotechai, Yuthana. "Theoretical studies of weakly bound complexes." Thesis, University of Cambridge, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.624299.

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10

Skouteris, Dimitris. "Structure and dynamics of weakly bound complexes." Thesis, University of Oxford, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.301422.

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11

Watson, Benjamin John. "Microwave spectroscopy of open-shelled weakly bound complexes." Thesis, University of Oxford, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.413523.

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12

Evans, Christopher Martyn. "Rotational spectroscopy of weakly bound pre-reactive complexes." Thesis, University of Exeter, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.264588.

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13

Ray, Sara E. "Theoretical Investigations of Weakly Bound Complexes: Spectroscopy and Dynamics." The Ohio State University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=osu1269382390.

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14

Pauley, Deanne Josephine. "High-resolution microwave spectroscopy of several weakly bound complexes." Diss., The University of Arizona, 1990. http://hdl.handle.net/10150/185187.

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High resolution rotational spectra were obtained for a several weakly-bound complexes (WBC) and one transition metal organometallic molecule, cyclopentadienylnickel nitrosyl (CpNiNO), using pulsed-beam, Fourier transform microwave spectroscopy. The weakly-bound complexes included the two structural isomers of N₂O-HF, the planar bent asymmetric N₂O-HCN complex, the planar bent asymmetric N₂O-HCl complex, and the "stacked" H₂S-SO₂, and H₂S-CO₂ complexes. In all of the cases with the exclusion of the CpNiNO molecule, additional isotopic measurements were obtained to aid in the spectral and struct
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15

Ridinger, Armin. "Towards quantum degenerate Fermi mixtures : photoassociation of weakly bound 6Li40K molecules." Phd thesis, Ecole Normale Supérieure de Paris - ENS Paris, 2011. http://tel.archives-ouvertes.fr/tel-00613211.

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Mon projet de thèse a eu pour objectif la construction d'un dispositif expérimental visant à étudier, à très basse température, un mélange de gaz dégénéré composé de deux espèces fermioniques: 6Li et 40K. Une description détaillée du montage de sa mise en place ainsi qu'une caractérisation du dispositif sont présentées. Nous avons réalisé un piège magnéto-optique à deux espèces avec un très grand nombre d'atomes, et un transport magnétique sur une grande distance. Les premières expériences avec le mélange atomique ont permis la première création de molécules hétéronucléaires excitées 6Li40K* p
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16

Matsika, Spiridoula Christos. "Relativistic effects in the spectroscopy of actinyl compounds and weakly bound complexes /." The Ohio State University, 2000. http://rave.ohiolink.edu/etdc/view?acc_num=osu1488195633521353.

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17

Butler, Peter Robert. "Laser spectroscopy, matrix isolation and ab initio studies of free radicals and weakly bound complexes." Thesis, University of Leicester, 2002. http://hdl.handle.net/2381/34040.

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The work presented in this thesis applies laser spectroscopy, matrix isolation and ab initio calculations to the study of free radicals and weakly bound species. The C - X region of BaOH has been re-investigated in the gas phase at higher resolution than by previous workers. A new assignment of the recorded spectra is tentatively proposed based on the higher resolution achieved. The spectrum appears to be heavily perturbed, which seriously complicates the spectral assignment. A new basis set extrapolation procedure has been developed for ab initio calculations on van der Waals complexes. The p
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18

Bumgarner, Roger Eugene. "Microwave spectroscopy of weakly bound complexes and high resolution infrared studies of the nu(6) and nu(8) bands of formic acid." Diss., The University of Arizona, 1988. http://hdl.handle.net/10150/184530.

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The first part of this dissertation covers the microwave spectroscopy of the weakly bound complexes HI-HF, H₂S-SO₂, Ar-H₂S, and N₂O-HF. These molecules were investigated using a Flygare-Balle type pulsed-beam Fabry-Perot Fourier-transform microwave spectrometer. The spectrometer and its construction are described. The HI-HF complex was found to be hydrogen bonded through the hydrogen of the HF. The hydrogen bond length was found to be 2.720A with a structure such that the monomer bonds form an acute angle of 70°. For H₂S-SO₂ a structure with a S-S distance of 3.67A and H-O distances of 3.1A wa
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19

Mandal, Pankaj Kanti. "Rotational Spectra Of Weakly Bound H2S Complexes And 'Hydrogen Bond Radius'." Thesis, 2005. https://etd.iisc.ac.in/handle/2005/1511.

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20

Mandal, Pankaj Kanti. "Rotational Spectra Of Weakly Bound H2S Complexes And 'Hydrogen Bond Radius'." Thesis, 2005. http://etd.iisc.ernet.in/handle/2005/1511.

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21

Devendra, Mani *. "Microwave Spectroscopic and Atoms in Molecules Theoretical Investigations on Weakly Bound Complexes : From Hydrogen Bond to 'Carbon Bond'." Thesis, 2013. http://etd.iisc.ac.in/handle/2005/3465.

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Weak intermolecular interactions have very strong impact on the structures and properties of life giving molecules like H2O, DNA, RNA etc. These interactions are responsible for many biological phenomena. The directional preference of some of these interactions is used for designing different synthetic approaches in the supramolecular chemistry. The work reported in this Thesis comprises of investigations of weak intermolecular interactions in gas phase using home-built Pulsed Nozzle Fourier Transform Microwave (PN-FTMW) spectrometer as an experimental tool and ab-initio and Atoms in Molecules
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22

Devendra, Mani *. "Microwave Spectroscopic and Atoms in Molecules Theoretical Investigations on Weakly Bound Complexes : From Hydrogen Bond to 'Carbon Bond'." Thesis, 2013. http://etd.iisc.ernet.in/2005/3465.

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Weak intermolecular interactions have very strong impact on the structures and properties of life giving molecules like H2O, DNA, RNA etc. These interactions are responsible for many biological phenomena. The directional preference of some of these interactions is used for designing different synthetic approaches in the supramolecular chemistry. The work reported in this Thesis comprises of investigations of weak intermolecular interactions in gas phase using home-built Pulsed Nozzle Fourier Transform Microwave (PN-FTMW) spectrometer as an experimental tool and ab-initio and Atoms in Molecules
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23

Raghavendra, B. "Theoretical And Spectroscopic Studies On Weakly Bound Complexes And Acetylene." Thesis, 2008. https://etd.iisc.ac.in/handle/2005/851.

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Atoms construct the molecules and molecules construct the material substances (with the exceptions as well, e.g.., metals, where atoms directly construct the material substances). Intermolecular interactions play an important role in most of the branches of sciences, ranging from material sciences to biological sciences. Van der Waals interactions are weak intermolecular interactions while hydrogen bonding varies in strength from weak to strong (1 to 40 kcal/mol). The present work focuses on applying some theoretical methods (ab initio and Atoms in Molecules theory) on these interactions to di
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24

Raghavendra, B. "Theoretical And Spectroscopic Studies On Weakly Bound Complexes And Acetylene." Thesis, 2008. http://hdl.handle.net/2005/851.

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Atoms construct the molecules and molecules construct the material substances (with the exceptions as well, e.g.., metals, where atoms directly construct the material substances). Intermolecular interactions play an important role in most of the branches of sciences, ranging from material sciences to biological sciences. Van der Waals interactions are weak intermolecular interactions while hydrogen bonding varies in strength from weak to strong (1 to 40 kcal/mol). The present work focuses on applying some theoretical methods (ab initio and Atoms in Molecules theory) on these interactions to di
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25

Das, Arijit. "Microwave Rotation-Tunnelling Spectroscopic and Theoretical Studies on Weakly Bound Molecular Complexes: Intermolecular Bonding across the Periodic Table." Thesis, 2021. https://etd.iisc.ac.in/handle/2005/5567.

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Intermolecular interactions appear to be well understood in a broad sense today; at a deeper molecular level, it is still evolving. Spectroscopy in this isolated state proved to be a first step toward understanding the intermolecular interaction at the molecular level. Microwave spectroscopy offers precise structural information on the near-equilibrium geometry of small dimers and trimers in isolation. Computational studies like the Atoms in Molecules (AIM), non-covalent index plots (NCI), and natural bond orbital analysis (NBO) are used to augment rotational spectroscopic investigations.
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26

Varner, Mychel Elizabeth. "Theoretical thermochemistry and spectroscopy of weakly bound molecules." Thesis, 2010. http://hdl.handle.net/2152/ETD-UT-2010-08-2056.

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The weakly bound association products of atmospherically relevant radical species (O₂, OH, NO₂, HO₂ and NO) have been studied theoretically using quantum-chemical methods. The thermodynamic stabilities, which are crucial to determining the probability of formation in Earth's atmosphere, were calculated for the hydrotrioxy radical (HOOO) and peroxynitrous acid (HOONO, an isomer of nitric acid) relative to the radical dissociation products. In the case of HOONO, the experimentally determined values were confirmed. For HOOO, the predicted stability was significantly lower than the experimentally
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27

Rivera-Rivera, Luis A. "Morphed Potential Energy Surfaces from the Spectroscopy of Weakly Bound Complexes." Thesis, 2011. http://hdl.handle.net/1969.1/ETD-TAMU-2011-05-9290.

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In this research the so-called potential morphing method was used to generate reliable interaction potential energy surfaces for weakly bound complexes. The potential morphing method is based on the optimization of modified computed ab initio potential energy surfaces to give predicted spectroscopic data, in agreement with the experimental values. In the standard potential morphing procedure the computed ab initio potential is adjusted by scaling, shifting, and dilating transformations to reproduce the experimental data. In this research, selected systems have been chosen to be studied base
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28

Goswami, Mausumi. "Rotational Spectroscopic And Ab Initio Studies On The Weakly Bound Complexes Containing 0-H...π And S-H...π Interactions". Thesis, 2009. https://etd.iisc.ac.in/handle/2005/942.

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Work reported in this thesis mainly comprises of the assignments and analysis of the rotational spectra and structures of three weakly bound complexes: C2H4•••H2S, C6H5CCH•••H2O and C6H5CCH•••H2S. All the data have been collected using a home built Pulsed Nozzle Fourier Transform Microwave Spectrometer. Apart from this, the thesis also deals with a criterion of classifying a weakly bound complex to a ‘hydrogen-bonded’ one. First chapter of the thesis gives a brief intermolecular interactions and molecular clusters of π system. It also briefly touches on the structural determination by rotati
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29

Goswami, Mausumi. "Rotational Spectroscopic And Ab Initio Studies On The Weakly Bound Complexes Containing 0-H...π And S-H...π Interactions". Thesis, 2009. http://hdl.handle.net/2005/942.

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Work reported in this thesis mainly comprises of the assignments and analysis of the rotational spectra and structures of three weakly bound complexes: C2H4•••H2S, C6H5CCH•••H2O and C6H5CCH•••H2S. All the data have been collected using a home built Pulsed Nozzle Fourier Transform Microwave Spectrometer. Apart from this, the thesis also deals with a criterion of classifying a weakly bound complex to a ‘hydrogen-bonded’ one. First chapter of the thesis gives a brief intermolecular interactions and molecular clusters of π system. It also briefly touches on the structural determination by rotatio
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30

Etim, Emmanuel Edet. "Computational Studies on Interstellar Molecular Species : From Formation to Detection." Thesis, 2016. http://etd.iisc.ac.in/handle/2005/3216.

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Initiated with the purpose of assigning the Fraunhofer lines in the solar spectrum to atomic transitions in the 18th century, the collaboration between spectroscopists and astrophysicists has remained fruitful, successful and ever fascinating. This collaboration has resulted in the unique detection of over 200 different molecular species in the interstellar medium (ISM). These interstellar molecular species play significant roles in diverse fields such as atmospheric chemistry, astrochemistry, prebiotic chemistry, astrophysics, astronomy, astrobiology, etc, and in our understanding of the sola
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31

Etim, Emmanuel Edet. "Computational Studies on Interstellar Molecular Species : From Formation to Detection." Thesis, 2016. http://hdl.handle.net/2005/3216.

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Initiated with the purpose of assigning the Fraunhofer lines in the solar spectrum to atomic transitions in the 18th century, the collaboration between spectroscopists and astrophysicists has remained fruitful, successful and ever fascinating. This collaboration has resulted in the unique detection of over 200 different molecular species in the interstellar medium (ISM). These interstellar molecular species play significant roles in diverse fields such as atmospheric chemistry, astrochemistry, prebiotic chemistry, astrophysics, astronomy, astrobiology, etc, and in our understanding of the sola
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