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Dissertations / Theses on the topic 'Quantum theory of atoms in molecules'

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Published: 4 June 2021

Last updated: 25 July 2025

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1

Skaane, Haakon. "Relativistic quantum theory and its applications to atoms and molecules." Thesis, University of Oxford, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.267921.

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2

Xu, Gang. "Manipulation and quantum control of ultracold atoms and molecules for precision measurements." Access restricted to users with UT Austin EID, 2001. http://wwwlib.umi.com/cr/utexas/fullcit?p3038196.

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3

Baskerville, Adam. "The quantum chemical physics of few-particle atoms and molecules." Thesis, University of Sussex, 2018. http://sro.sussex.ac.uk/id/eprint/77136/.

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The many-electron Schrödinger equation for atoms and molecules still remains analytically insoluble after over 90 years of investigation. This has not deterred scientists from developing a large variety of elegant techniques and approximations to workaround this issue and make many-particle quantum calculations computationally tractable. This thesis presents an all-particle treatment of three-particle systems which represent the simplest, most complex, many-particle systems including electron correlation and nuclear motion effects; meaning they provide a close-up view of fundamental particle

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4

Li, Ming. "Quantum Theory of Ion-Atom Interactions." University of Toledo / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=toledo1404667900.

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5

Engdahl, Erik. "Computation of resonance energies and spectral densities in the complex energy plane : application of complex scaling techniques for atoms, molecules and surfaces /." Uppsala : Uppsala Universitet, 1988. http://bibpurl.oclc.org/web/32938.

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6

Sharkey, Keeper Layne. "Very Accurate Quantum Mechanical Non-Relativistic Spectra Calculations of Small Atoms & Molecules Employing All-Particle Explicitly Correlated Gaussian Basis Functions." Diss., The University of Arizona, 2015. http://hdl.handle.net/10150/560835.

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Due to the fast increasing capabilities of modern computers it is now feasible to calculate spectra of small atom and molecules with the greater level of accuracy than high-resolution measurements. The mathematical algorithms developed and implemented on high performance supercomputers for the quantum mechanical calculations are directly derived from the first principles of quantum mechanics. The codes developed are primarily used to verify, refine, and predict the energies associated within a given system and given angular momentum state of interest. The Hamiltonian operator used to determine

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7

Orlando, A. M. "NEW INSIGHT IN ELECTRON DENSITY AND ELECTRON SPIN DENSITY THROUGH TOPOLOGICAL DESCRIPTORS BASED ON BADER'S THEORY OF ATOM IN MOLECULES." Doctoral thesis, Università degli Studi di Milano, 2016. http://hdl.handle.net/2434/374929.

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This Ph.D. thesis is focused on the application of quantum theory of atoms in molecules (QTAIM) based chemical descriptors to challenging chemical test-cases, as well as on the development of novel topological descriptors, like the Source Function for the spin density. The thesis is organized as follows: In chapter 1 the electron density (ED) of a very unusual structural feature in a synthetic beta–sultamic analogue (DTC), has been explored by both low-T single–crystal X–ray diffraction and quantum mechanical simulations to gain insights into the subtle interplay between structure, electron d

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8

Hey, Jakob. "From X-ray diffraction data annealing to comprehensive charge density analysis." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2013. http://hdl.handle.net/11858/00-1735-0000-0001-BBE1-7.

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9

Fournet, Steven P. "High Resolution X-ray Diffraction Analysis of CB1 Receptor Antagonists as a Means to Explore Binding Affinity." ScholarWorks@UNO, 2013. http://scholarworks.uno.edu/td/1737.

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Abstract Charge density studies have been conducted on ten CB1 cannabinoid receptor antagonists via high resolution x-ray crystallography. Bond critical point values and various other properties derived from these studies including the electrostatic potential were analyzed in correlation to the affinity of each compound with the CB1 receptor. Correlation/anti-correlation was found between several properties and Ki. The data was also interpreted by principal component analysis with three principal components accounting for 85% of the data variation. Data mining was limit due to the low sample c

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10

Rossi, François-Noël. "Etude théorique des collisions non réactives entre atomes alcalins et molécules d'hydrogène ou de deuterium : Calcul et analyse des surfaces de potentiel, application aux transitions de structure fine du rubidium." Paris 13, 1986. http://www.theses.fr/1986PA132015.

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Calcul des courbes de potentiel adiabatiques pour les géométries colinéaires et perpendiculaires, à l'aide d'un pseudopotentiel dépendant du moment orbital électronique et d'une approche à deux centres; bon accord avec les calculs ab initio existants. Examen des différentes symétries de ces systèmes dans le formalisme de la théorie des groupes, afin d'étudier les valeurs propres et facteurs propres de l'hamiltonien électronique. Calcul quantique des sections efficaces relatives des transitions de structure fine de Rb induites par collision avec H(2) ou D(2). En tenant compte des niveaux rotati

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11

CENEDESE, SIMONE. "CHALLENGING QUESTIONS IN CHEMISTRY: THE SYNERGIC ROLE OF AB-INITIO CALCULATIONS, X-RAY DERIVED CHARGE DENSITIES AND MODERN TOPOLOGICAL APPROACHES TO BONDING." Doctoral thesis, Università degli Studi di Milano, 2012. http://hdl.handle.net/2434/167912.

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This work deals with the role ab-initio calculations have in supporting and, when needed, helping to clarify the meaning of experimental findings. Furthermore, the extra information one gets from the wavefunction, that is the knowledge of the density matrix and of the pair density, both customarily unavailable from experiment, has revealed of uttermost importance in the study of the challenging chemical bond features investigated in this thesis. The charge densities of FeX2 marcasitic compounds, of crystalline K2SO4 and of a reference compound for magnetically active coordination polymers Zn(

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12

Golub, Pavlo. "Chemical bonding analysis of complex solids in real space from the projector augmented-wave method." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2017. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-227653.

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Quantum mechanics became a foundation for incessant development of versatile computational methods for analysis of chemical and physical properties of molecules and crystals. A huge progress has been made in the fifield of density functional theory, since nowadays this theory offers the best compromise between precision of results and efficiency fiof computation. The chemical bonding analysis can be easily performed with real space methods based on chemical concepts introduced via partitioning of real space into chemically meaningful domains, since the orbital based approach is not well applic

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13

Bezerra, Aline Fonseca. "Ligações de hidrogênio intramoleculares: um estudo teórico de compostos di-carbonílicos." Universidade Federal da Paraíba, 2009. http://tede.biblioteca.ufpb.br:8080/handle/tede/7137.

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Made available in DSpace on 2015-05-14T13:21:35Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 1225184 bytes, checksum: aea7240aacf52c5036cf6d487576423c (MD5) Previous issue date: 2009-10-14<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES<br>The intramolecular hydrogen bond occurs when the same molecules has both proton donor and proton acceptor groups in satisfactory configuration space for the formation of this interaction. It is important to note the changes in the structural, electronic and vibrational properties that occur due to the formation of this interactio

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14

Viana, Marco Antonio de Abreu. "Ligações de hidrogênio usuais e não usuais: um estudo comparativo das propriedades moleculares e topológicas da densidade eletrônica em HCCH --- HX e HCN --- HX com X = F, CI, CN e CCH." Universidade Federal da Paraíba, 2013. http://tede.biblioteca.ufpb.br:8080/handle/tede/7117.

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Made available in DSpace on 2015-05-14T13:21:30Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 4538639 bytes, checksum: 981ce0eef0681003af97d1a8046c66ee (MD5) Previous issue date: 2013-08-06<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES<br>The aim of this work was to study two kinds of intermolecular hydrogen bonding, the non-usual that is represented by the interaction between acetylene and the HX species (C2H2 --- HX) and the usual that is represented by the interaction between hydrogen cyanide and HX species, with X = F, Cl, CN, and HCCH. This interaction promot

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15

Reusch, Boris. "Quantum simulations for semiconductor quantum dots: from artificial atoms to Wigner molecules." [S.l. : s.n.], 2003. http://deposit.ddb.de/cgi-bin/dokserv?idn=968415652.

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16

Kirrander, Adam. "Quantum defect theory of molecules." Thesis, University of Oxford, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.422660.

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17

Zamora, Alejandro. "Quantum gauge theory simulation with ultracold atoms." Doctoral thesis, Universitat Politècnica de Catalunya, 2014. http://hdl.handle.net/10803/285115.

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The study of ultracold atoms constitutes one of the hottest areas of atomic, molecular, and optical physics and quantum optics. The experimental and theoretical achievements in the last three decades in the control and manipulation of quantum matter at macroscopic scales lead to the so called third quantum revolution. Concretely, the recent advances in the studies of ultracold gases in optical lattices are particularly impressive. The very precise control of the diverse parameters of the ultracold gas samples in optical lattices provides a system that can be reshaped and adjusted to mimic the

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18

Murphy, D. S. "Quantum state engineering with diatomic molecules and ultracold trapped atoms." Thesis, Queen's University Belfast, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.492521.

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Through continual advancement in laser pulse technology. experimentalists now have al their disposal higher intensities (> 1015 W cm!) and shon.er pulse durations Ã‚Â« 10 fs) than ever before. Using sllch technology it is possible to probe and manipulate the electronic and nuclear Illotions in even the smallest fastest-moving diatomic molecules. The first pan. of this thesis presents a simplified theoretical model that allows one to adequately treat the nuclear vibrational and photodissociation dynamics of the O2 ' molecular ion, when subjected to typical infrared wavelengths. Direct compariso

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19

Afa, Iduabo John. "Ultrafast quantum control of atoms and molecules : a density matrix approach." Doctoral thesis, Universitat Politècnica de Catalunya, 2018. http://hdl.handle.net/10803/461386.

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Control is important for transferring theoretical scientific knowledge into practical technology for applications in numerous fields. This is why coherent control study is significant on every timescale to have a complete understanding of dynamic processes that occur on the electron, atomic and molecular levels. As a result, numerous schemes have been proposed to carry out effective quantum control of diverse systems and study the dynamics of these systems based on their natural timescales from the picoseconds (10-12 s), femtosecond (10-15 s) to attosecond (10-18 s) regimes. The goals of these

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20

Terrabuio, Luiz Alberto. "Novas investigações de propriedades elétricas realizadas por meio da teoria quântica de átomos em moléculas." Universidade de São Paulo, 2017. http://www.teses.usp.br/teses/disponiveis/75/75134/tde-25102017-150506/.

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Nesta tese de doutorado apresentamos os resultados de quatro tópicos referentes a estudos de propriedades elétricas que são interpretados com o auxílio da Teoria Quântica de Átomos em Moléculas (QTAIM). No primeiro deles, foram calculados momentos de dipolo e suas derivadas através de um novo formalismo de divisão de átomos em moléculas, baseado em campos de forças de Ehrenfest (CFE), sendo que estes dados são comparados com aqueles advindos da QTAIM. Desta forma, um modelo alternativo de partição em carga - fluxo de carga - fluxo de dipolo (CFCFD) é discutido para derivadas do momento dipolar

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21

Bondi, D. K. "The quantum theory of chemical reactions." Thesis, University of Manchester, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.382755.

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22

Puthumpally, Joseph Raijumon. "Quantum Interferences in the Dynamics of Atoms and Molecules in Electromagnetic Fields." Thesis, Université Paris-Saclay (ComUE), 2016. http://www.theses.fr/2016SACLS035/document.

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Les interférences quantiques apparaissant lors de la superposition cohérente d'états quantiques de la matière sont à l'origine de la compréhension et du contrôle de nombreux processus élémentaires. Dans cette thèse, deux problèmes distincts, qui ont pour origine de tels effets, sont discutés avec leurs applications potentielles : 1. Diffraction électronique induite par Laser (LIED) et imagerie des orbitales moléculaires ; 2. Effets collectifs dans des vapeurs denses et transparence électromagnétique induite par interaction dipôle-dipôle (DIET). La première partie de cette thèse traite du mécan

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23

Chai, Jeng-Da. "Orbital-free density functional theory of atoms, molecules, and solids." College Park, Md. : University of Maryland, 2005. http://hdl.handle.net/1903/3125.

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Thesis (Ph. D.) -- University of Maryland, College Park, 2005.<br>Thesis research directed by: Chemical Physics. Title from t.p. of PDF. Includes bibliographical references. Published by UMI Dissertation Services, Ann Arbor, Mich. Also available in paper.

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24

Guo, Yufei. "The local-density-functional theory : application to atoms and molecules." Thesis, McGill University, 1990. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=74535.

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The generalized local-spin-density functional (G-LSD) theory is proposed which avoids (a) the physical restriction used in the generalized exchange local-spin-density functional (GX-LSD) theory; (b) the homogeneous electron-density approximation in the Hartree-Fock-Slater (HFS) theory and in the Gaspar-Kohn-Sham (GKS) theory; and (c) the time-consuming step to search the optimal exchange parameter for each atom or ion in the X$ alpha$ and $ Xi$a theories. Theoretically, the G-LSD theory is more rigorous than the GX-LSD, HFS, GKS, and $ Xi$a theories. Numerically, the statistical total energies

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25

Kim, Soo Y. "Cold single atoms for cavity QED experiments." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/26581.

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Thesis (Ph.D)--Physics, Georgia Institute of Technology, 2009.<br>Committee Chair: Chapman, Michael; Committee Member: Citrin, David; Committee Member: Kennedy, T. A. Brian; Committee Member: Kuzmich, Alexander; Committee Member: Raman, Chandra. Part of the SMARTech Electronic Thesis and Dissertation Collection.

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26

MACETTI, GIOVANNI. "TOPOLOGICAL DESCRIPTORS ENABLING NOVEL DISSECTIONS OF ELECTRON POSITION AND SPIN PROPERTIES IN COMPLEX MOLECULAR SYSTEMS." Doctoral thesis, Università degli Studi di Milano, 2019. http://hdl.handle.net/2434/615357.

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Macroscopic and microscopic properties of molecular and solid-state systems are intimately related to the their electronic structure. The electron position and spin densities, which represent the probability distributions to find all or unpaired electrons in the space, contain information concerning several chemical-relevant properties, such as the chemical bonding and the magnetic behaviour. Understanding the fine atomic-level mechanism behind these properties is a key step to design chemical modifications to properly tune and develop materials or molecules with specific features. Topo

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27

King, Andrew. "The stability of small atoms and molecules : a quantum mechanical three-body study." Thesis, University of Sussex, 2016. http://sro.sussex.ac.uk/id/eprint/59894/.

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Three-body systems provide the perfect framework for studying the quantum mechanics of both atoms and molecules. These studies can probe the fundamentals of particle interactions that underpin stability, reactivity and structure. This thesis contains a series of studies into the stability of ground state three-body systems. The focus of this thesis has been the high accuracy computation of three-body systems without recourse to either the Born-Oppenheimer (BO) approximationor approximation of the like-charged particle interaction, which for the case of atoms corresponds to the electron correla

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28

Adamovic, Ivana. "Solvation!" Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Science ; distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2004. http://www.osti.gov/servlets/purl/835373-NLtQXD/webviewable/.

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19 Dec 2004.<br>Published through the Information Bridge: DOE Scientific and Technical Information. "IS-T 2009" Ivana Adamovic. 12/19/2004. Report is also available in paper and microfiche from NTIS.

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29

Thwaite, Simon James. "Simulations of systems of cold Rydberg atoms." Thesis, University of Oxford, 2012. https://ora.ox.ac.uk/objects/uuid:454e438d-2a3c-4c91-b1d4-2c594cbab2ce.

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The past three decades have seen extraordinary progress in the manipulation of neutral atoms with laser light, to the point where it is now routine to trap and cool both individual atoms and entire atomic clouds to temperatures of only a few tens of nanoKelvin in a controlled and repeatable fashion. In this thesis we study several applications of Rydberg atoms - atoms with an electron in a highly excited state - within such ultracold atomic systems. Due to their highly-excited electron, Rydberg atoms have a number of exaggerated properties: in addition to being physically large, they have long

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30

Boendgen, Gisela. "Quantum dynamics of STM and laser induced desorption of atoms and molecules from surfaces." Thesis, University College London (University of London), 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.249254.

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31

Ortiz, Ruben Santamaria. "Density functional theory of kinetic and exchange energies of atoms and molecules." Thesis, University of Oxford, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.276885.

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32

Pathak, H. "Calculation of properties using relativistic coupled cluster theory for atoms and molecules." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2015. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2050.

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33

Paskauskas, Rytis. "Chaotic Scattering in Rydberg Atoms, Trapping in Molecules." Diss., Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/19809.

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We investigate chaotic ionization of highly excited hydrogen atom in crossed electric and magnetic fields (Rydberg atom) and intra-molecular relaxation in planar carbonyl sulfide (OCS) molecule. The underlying theoretical framework of our studies is dynamical systems theory and periodic orbit theory. These theories offer formulae to compute expectation values of observables in chaotic systems with best accuracy available in given circumstances, however they require to have a good control and reliable numerical tools to compute unstable periodic orbits. We have developed such methods of computa

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34

Huang, Jiehui. "Generation of entanglement and its decay in a noisy environment." HKBU Institutional Repository, 2007. http://repository.hkbu.edu.hk/etd_ra/897.

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35

Keehan, Michael Stephen. "Termolecular ion-atom association." Diss., Georgia Institute of Technology, 1990. http://hdl.handle.net/1853/29445.

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36

Jogenfors, Jonathan. "Breaking the Unbreakable : Exploiting Loopholes in Bell’s Theorem to Hack Quantum Cryptography." Doctoral thesis, Linköpings universitet, Informationskodning, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-140912.

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In this thesis we study device-independent quantum key distribution based on energy-time entanglement. This is a method for cryptography that promises not only perfect secrecy, but also to be a practical method for quantum key distribution thanks to the reduced complexity when compared to other quantum key distribution protocols. However, there still exist a number of loopholes that must be understood and eliminated in order to rule out eavesdroppers. We study several relevant loopholes and show how they can be used to break the security of energy-time entangled systems. Attack strategies are

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37

Khan, Imran. "QUANTUM THEORY OF MANY BOSE ATOM SYSTEMS." Connect to Online Resource-OhioLINK, 2007. http://rave.ohiolink.edu/etdc/view?acc_num=Toledo1195507917.

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38

Clarke, John Nicholas. "Applications of modern valence bond theory to small molecules." Thesis, University of Liverpool, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.260246.

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39

Marbach, Johannes [Verfasser]. "Quantum-Kinetic Modeling of Electron Release in Low-Energy Surface Collisions of Atoms and Molecules / Johannes Marbach." Greifswald : Universitätsbibliothek Greifswald, 2013. http://d-nb.info/1029509840/34.

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40

Klein, Alexander. "Special purpose quantum information processing with atoms in optical lattices." Thesis, University of Oxford, 2007. http://ora.ox.ac.uk/objects/uuid:bc67ec3e-3cc7-4d13-ae11-b436b2ca897b.

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Atoms in optical lattices are promising candidates to implement quantum information processing. Their behaviour is well understood on a microscopic level, they exhibit excellent coherence properties, and they can be easily manipulated using external fields. In very deep optical lattices, each atom is restricted to a single lattice site and can be used as a qubit. If the lattice is shallow enough such that the atoms can move, their properties can be used to simulate certain condensed matter phenomena such as superconductivity. In this thesis, we show how technical problems of optical lattices s

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41

Courtney, Charles R. P. "Models of atoms and molecules in intense laser fields using the de Broglie-Bohm interpretation of quantum physics." Thesis, University of Reading, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.408871.

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42

Shaaran, T. "A rigorous treatment of excitation and quantum interference in laser-induced nonsequential double ionization of atoms and molecules." Thesis, University College London (University of London), 2011. http://discovery.ucl.ac.uk/1317799/.

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Electron-electron correlation, excitation and quantum interference are generally important in attosecond physics, especially for imaging of atoms and molecules. These are the main topics addressed in this thesis, in the context of laser-induced nonsequential double ionization (NSDI). Excitation is the most extensive topic of this work and is addressed within a rigorous, semi-analytic study of the recollision-excitation with subsequent tunneling ionization (RESI) mechanism in laser-induced nonsequential double ionization (NSDI). This is the most comprehensive study of this mechanism performed i

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43

Palaniyappan, Sasikumar. "Relativistic rescattering and multi-electron ionization of atoms and molecules in ultra-strong laser fields." Access to citation, abstract and download form provided by ProQuest Information and Learning Company; downloadable PDF file, 174 p, 2008. http://proquest.umi.com/pqdweb?did=1597616071&sid=3&Fmt=2&clientId=8331&RQT=309&VName=PQD.

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44

Saers, Robert. "Ultracold rubidium atoms in periodic potentials." Doctoral thesis, Umeå universitet, Fysik, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-1821.

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This thesis includes both experimental and theoretical investigations, presented in a series of eight papers. The experimental part ranges from the construction procedures of an apparatus for Bose-Einstein condensates, to full scale experiments using three different set-ups for ultracold atoms in optical lattices. As one of the main themes of the thesis, an experimental apparatus for production of Bose-Einstein Condensates is under construction. A magneto-optically trapped sample, hosting more than 200 million 87Rb atoms, have successfully been loaded into a magnetic trap with high transfer ra

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45

Hicke, Christian. "Nonlinear resonant phenomena in multilevel quantum systems." Diss., Connect to online resource - MSU authorized users, 2008.

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Thesis (Ph.D.)--Michigan State University. Dept. of Physics and Astronomy, 2008.<br>Title from PDF t.p. (viewed on Apr. 3, 2009) Includes bibliographical references (p. 130-134). Also issued in print.

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46

Nahrwold, Sophie [Verfasser], Robert [Akademischer Betreuer] Berger, and Dieter [Akademischer Betreuer] Schuch. "Electroweak quantum chemistry: Parity violation in spectra of chiral molecules containing heavy atoms / Sophie Nahrwold. Gutachter: Robert Berger ; Dieter Schuch." Frankfurt am Main : Univ.-Bibliothek Frankfurt am Main, 2012. http://d-nb.info/1044275545/34.

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47

Mills, Matthew. "A multipolar polarisable force field method from quantum chemical topology and machine learning." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/a-multipolar-polarisable-force-field-method-from-quantum-chemical-topology-and-machine-learning(3fb1e55c-0d4c-4d11-932b-71706bdbeb8b).html.

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Force field methods are used to investigate the properties of a wide variety of chemical systems on a routine basis. The expression for the electrostatic energy typically does not take into account the anisotropic nature of the atomic electron distribution or the dependence of that distribution on the system geometry. This has been suggested as a cause of the failure of force field methods to reliably predict the behaviour of chemical systems. A method for incorporation of anisotropy and polarisation is described in this work. Anisotropy is modelled by the inclusion of multipole moments centre

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48

Tarazkar, Maryam. "STRONG FIELD NONLINEAR OPTICS IN ATOMS AND POLYATOMIC MOLECULES: APPLICATION OF QUANTUM MECHANICAL METHODS TO PREDICT AND CONTROL LASER-INDUCED PROCESSES." Diss., Temple University Libraries, 2015. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/364874.

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Chemistry<br>Ph.D.<br>The central objective of this dissertation is developing new methods for calculating higher-order nonlinear optical responses of atoms, molecules, and ions, and discussing the relevant physical mechanisms that give rise to harmonic generation, Kerr effect, and higher-order Kerr effect. The applications of nonlinear optical properties in development of predictive models for femtosecond laser filamentation dynamics, photoemission spectroscopy, imaging, and design of new molecular systems have motivated the theoretical investigations in advancing methods for calculating nonl

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49

Ho, Yanfang. "Group theoretical analysis of in-shell interaction in atoms." Scholarly Commons, 1985. https://scholarlycommons.pacific.edu/uop_etds/487.

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A group theoretic approach to Layzer's 1/2 expansion method is explored. In part this builds on earlier work of Wulfman(2), of Moshinsky et al(l4), and of Sinanoglu, Herrick(lS), and Kellman (16) on second row atoms. I investigate atoms with electrons in the 3s-3p-3d shell and find: 1. Wulfman's constant of motion accurately predicts configuration mixing for systems with two to eight electrons in the 3s-3p subshell. 2. The same constant of motion accurately predicts configuration mixing for systems with two electrons in the 3s-3p-3d shell. 3. It accurately predicts configuration mixing in syst

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Zapata, Abellán Felipe. "Electron dynamics induced by single and multiphoton processes in atoms and molecules." Thesis, Sorbonne université, 2019. http://www.theses.fr/2019SORUS431.

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Abstract:

Cette thèse contribue aux développements de méthodes numériques utilisées pour reproduire la dynamique électronique induite par des processus à un et plusieurs photons dans les atomes et molécules. Dans le domaine perturbatif, la photoexcitation et la photoionisation ont été étudiées à l'aide de la théorie de la fonctionnelle de la densité à séparation de portée, dans le but de prendre en compte les effets d'interaction électron-électron. De plus, dans le domaine non-perturbatif, les spectres au-delà du seuil d'ionisation et les spectres de génération d'harmoniques d'ordres élevés ont été simu

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