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Dissertations / Theses on the topic 'Quantum States - Diatomic Molecules'

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Published: 7 September 2023

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1

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 « 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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2

Arnold, Steven James. "Quantum beat spectroscopy of transient diatomic molecules." Thesis, Queen Mary, University of London, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.341953.

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3

Krüger, Bastian Christopher. "From diatomic to polyatomic quantum-state-resolved molecule-surface scattering." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2017. http://hdl.handle.net/11858/00-1735-0000-0023-3F1E-7.

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4

Reis, Firmino Thiago Diamond. "The quantum dynamics of the diffusion of dissociatively adsorbed diatomic molecules." Phd thesis, Université de Strasbourg, 2014. http://tel.archives-ouvertes.fr/tel-01070646.

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The work carried out during this thesis focuses on the quantum dynamics of the diffusion of hydrogen atoms on a surface of palladium (111). The study of the 3D system allowed us to detail the infrared spectrum of H/Pd (111), showing the existence of different adsorption sites on which localized states exist that are strongly coupled (Fermi resonance). This phenomenon governs the diffusion of hydrogen atoms in an ultra-fast time scale (fs).The study of the (6D) H2/Pd(111) system has shown that the transitions observed are in fact transition bands between several quasi-degenerate adsorption stat
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5

Sjödin, Marica. "Resonant multi-photon ionisation studies of high-energy states in diatomic molecules /." Stockholm, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-356.

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6

Zhang, Bo. "Experimental Studies of Quantum Dynamics and Coherent Control in Homonuclear Alkali Diatomic Molecules." Doctoral thesis, KTH, Physics, 2002. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3420.

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<p>The main theme covered in this thesis is experimentalstudies of quantum dynamics and coherent control in homonuclearalkali diatomic molecules by ultrafast laser spectroscopy iththe implementation of pump-probe techniques.</p><p>A series of experiments have been performed on the Rb2molecules in a molecular beam as well as in a thermal oven. Thereal-time molecular quantum dynamics of the predissociatingelectronically excited D(3)<sup>1</sup>Πu state of Rb<sub>2</sub>, which couples to/intersects several otherneighbouring states, is investigated using wavepackets. Thepredissociation of the D s
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7

Al-Tuwirqi, L. M. A. "Modelling of quantum properties and spectra of diatomic molecules proped by laser radiation." Thesis, Swansea University, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.635736.

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In this work an attempt has been made to develop a computer program package that can be used to simulate/model spectra and other properties of the majority of diatomic molecules. Specifically, the program package aims at: <I>(i)</I> providing a general tool for the interpretation of experimental spectra and for pointing out any perturbation that may exist in them; and <I>(ii)</I> to help researchers in setting up their experiment and know in advance optimum conditions to perform it. The program package under development at present includes the following features: 1. Generation of molecular pot
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8

Kolbuszewski, Marcin Carleton University Dissertation Chemistry. "Stability of the ground and excited states of diatomic neutral and multiply charged molecules." Ottawa, 1993.

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9

Hubert, Mickaël. "Relativistic coupled cluster theory for excited states at a general excitation rank : applications to diatomic molecules." Toulouse 3, 2013. http://thesesups.ups-tlse.fr/2046/.

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Cette thèse s'articule autour de développements méthodologiques sur l'évaluation théorique des énergies quantiques et relativistes d'état électroniquement excité d'atome ou de molécule. La méthode basée sur la fonction d'onde "Coupled Cluster" (CC) est à l'heure actuelle, une des méthodes les plus précise pour calculer ces états pour les systèmes à N-corps. L'implémentation présentée est basée sur un Hamiltonien relativiste à N-corps: Dirac-Coulomb à 4 composantes et une fonction d'onde "Coupled Cluster" au rang d'excitation arbitraire. Les états excités sont évalués via la théorie de la répon
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10

Arndt, Phillip Todd. "PROBING THE EXCITED ROVIBRATIONAL STATES OF SODIUM DIMERS." Miami University / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=miami1438641133.

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11

Krüger, Bastian Christopher [Verfasser], Alec [Akademischer Betreuer] [Gutachter] Wodtke, Dirk [Gutachter] Schwarzer, et al. "From diatomic to polyatomic quantum-state-resolved molecule-surface scattering / Bastian Christopher Krüger ; Gutachter: Alec Wodtke, Dirk Schwarzer, Theofanis Kitsopoulos, Sebastian Kruss, Ricardo Mata, Jörg Schroeder ; Betreuer: Alec Wodtke." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2017. http://d-nb.info/114137949X/34.

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12

Schlöder, Tobias Verfasser], and Sebastian [Akademischer Betreuer] [Hasenstab-Riedel. "Matrix isolation and quantum-chemical study of molecules containing transition metals in high oxidation states = Matrixisolations und quantenchemische Untersuchungen zu Verbindungen von Übergangsmetallen in hohen Oxidationsstufen." Freiburg : Universität, 2013. http://d-nb.info/111549502X/34.

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13

Hamade, Yaman. "Étude théorique de la structure électronique de AlBr, AlI, LuF et LuCl par les méthodes ab-initio." Thesis, Lyon 1, 2009. http://www.theses.fr/2009LYO10169.

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Notre travail de recherche concerne l’étude théorique de la structure électronique des molécules diatomiques telles que les mono-halogénures d’Aluminium AlX(X=Br,I) et les mono-halogénures de Lutécium LuX(X=F,Cl). Les méthodes ab-initio sont utilisées pour réaliser notre étude. Il s’agit des méthodes Hartree-Fock SCF, CASSCF (Complete Active-Space Self-Consistent Field) et les méthodes d’interaction de configuration multi-référence MRCI avec et sans la correction de Davidson. Ces calculs sont effectués à l’aide du progiciel en chimie quantique MOLPRO, en bénéficiant de l’usage de l’interface g
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14

Exler, Matthias. "On classical and quantum mechanical energy spectra of finite Heisenberg spin systems." Doctoral thesis, [S.l.] : [s.n.], 2006. http://deposit.ddb.de/cgi-bin/dokserv?idn=980110440.

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15

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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16

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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17

Tang, Ming, and 湯銘. "Hindered and modulated rotational states and spectra of adsorbed diatomic molecules under." Thesis, 2001. http://ndltd.ncl.edu.tw/handle/17356918617832290952.

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碩士<br>國立交通大學<br>電子物理系<br>89<br>This thesis studies basically the behaviors of the rotational states of an adsorbed diatomic molecule on the surface of a solid under the acting of the external electric field. The content of this thesis is main by divided into three points. In the first points we calculate the rotational energy of a rotator that is hindered inside a finite conical well and finite quadrilateral conical well. In the next point we calculate the behaviors of the rotational energy levels of the hindered rotor generated by the external electric fields. In the final point,
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18

Liao, Ying-Yan, and 廖英彥. "Studies on the Rotational States of Adsorbed Diatomic Molecules under the External Electric Fields." Thesis, 2000. http://ndltd.ncl.edu.tw/handle/92157550813840219768.

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碩士<br>國立交通大學<br>電子物理系<br>88<br>This thesis is devoted to the studies on the rotational states of adsorbed diatomic molecules under the external electric fields. By using the matrix method, the rotational state energies of the hindered rotor were obtained. Our results show that the rotational states of adsorbed diatomic molecules have large energy shifts as well as the free dipole molecules in the very large external electric field. When the field strength is smaller compared with the hindering potential, the Stark effect is suppressed by the conical well and is not prominent. We ha
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19

Chen, Yu-Hang, and 陳佑航. "Ab initio TDDFT study of multiphoton dynamics of diatomic molecules in intense ultrashort laser fields and quantum optimal control theory." Thesis, 2009. http://ndltd.ncl.edu.tw/handle/43461354355919296880.

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碩士<br>國立臺灣大學<br>物理研究所<br>97<br>We present an ab initio study of the time-dependent density-functional theory (TDDFT) with proper asymptotic long-range potential for nonperturbative treatment of multi-photon processes of diatomic molecules in strong laser field. For accurate and efficient treatment of the TDDFT equations, the generalized pseudospectral method (GPS) is extended to two-center molecules system. The procedure allows nonuniform and optimal spatial grid discretization of the Hamiltonian in prolate spheroidal coordinates and the time propagation using the split-operator technique in t
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20

Ryu, Changhyun. "Photoassociation experiments on ultracold and quantum gases in optical lattices." Thesis, 2004. http://hdl.handle.net/2152/1254.

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21

Ryu, Changhyun Heinzen Daniel J. "Photoassociation experiments on ultracold and quantum gases in optical lattices." 2004. http://wwwlib.umi.com/cr/utexas/fullcit?p3143461.

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22

Lesiuk, Michał. "Analytical two-centre integrals in the basis set of Slater-type orbitals and explicitly correlated functions." Doctoral thesis, 2017. https://depotuw.ceon.pl/handle/item/2492.

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Ultrazimne molekuły, tj. molekuły schłodzone do temperatur ponizej 1 mK, stanowiazupełnie nowe pole badawcze na granicy chemii i fizyki. Wiele fascynujacychzastosowan ultrazimnych molekuł zostało opublikowane w literaturze w kontekscie dokładnejspektroskopii, poszukiwan efektów fizycznych poza Modelem Standardowym,kontroli reakcji chemicznych i wielu innych. Wiekszosc eksperymentów przeprowadzanychz uzyciem zimnych molekuł wymaga pewnej formy wsparcia teoretycznego. Tareguła stosuje sie zarówno na etapie projektowania nowych eksperymentów, jak i interpretacjijuz istniejacych. Metody teoretyczn
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23

Liao, Ying-Yen, and 廖英彥. "Studies on the Rotational States of Adsorbed Molecules, and the Electronic Properties of Quantum Dots." Thesis, 2006. http://ndltd.ncl.edu.tw/handle/19495598661837090133.

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博士<br>國立交通大學<br>電子物理系所<br>94<br>In this dissertation, we study the rotational states of adsorbed diatomic molecules and some physical properties of quantum dots. In part I, an adsorbed dipole molecule confined by a conical well is subject to strong laser fields. The crossover from field-free to hindered rotation motion is observed by varying the hindering angle. Moreover, the rotational states of coupled free and adsorbed molecules with dipolar interaction are further studied. It is shown that the orientation is significantly different from that of an isolated one due to the dipole-dipole inte
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24

Hsieh, Yi-Chern, and 謝宜宸. "Dynamic Control of Few-electron Molecular States in Quantum Dot Molecules by Magnetic and Electric Fields." Thesis, 2009. http://ndltd.ncl.edu.tw/handle/68546207779475371584.

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博士<br>雲林科技大學<br>工程科技研究所博士班<br>97<br>PART I Based on the current spin density functional theory with non-parabolic effective mass approximation, Ben Daniel-Duke boundary conditions, and finite hard-wall confinement potential, a three-dimensional model is presented to study the multi-electron system in two different types of InAs/GaAs quantum dots (QDs). For the first type, we study electronic configurations in a vertically stacked quantum triple-dot molecule (QDM) holding six electrons. We demonstrate theoretically a possibility to drive dynamically coupled electronic states, i.e., to rel
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25

Powell, Joshua. "Exotic States in Quarkonium Physics: Effective Theories of Heavy Mesonic Molecules and an AdS/QCD Model of Hybrid Quarkonium." Diss., 2013. http://hdl.handle.net/10161/8214.

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<p>Quantum chromodynamics (QCD), the theory of quarks and gluons, is known to be</p><p>the correct description of strong nuclear interactions. At high energy and momenta,</p><p>one can use QCD directly to compute quantities of physical interest related to the</p><p>strong force. At low energies and momenta, one should use a different description in</p><p>terms of the degrees of freedom relevant at that scale. Two approaches to achieve</p><p>this end are effective field theories and gauge/gravity dualities. The former involves</p><p>a field theory more or less like QCD itself, but with states w
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