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Coughtrie, David James. "Gaussian wave packets for quantum statistical mechanics". Thesis, University of Bristol, 2014. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.682558.
Pełny tekst źródłaBartók-Pártay, Albert. "Gaussian approximation potential : an interatomic potential derived from first principles Quantum Mechanics". Thesis, University of Cambridge, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.608570.
Pełny tekst źródłaBaghery, Mehrdad. "Dynamics of Driven Quantum Systems:". Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2018. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-232398.
Pełny tekst źródłaYockel, Scott. "The evaluation, development, and application of the correlation consistent basis sets". Thesis, University of North Texas, 2006. https://digital.library.unt.edu/ark:/67531/metadc5484/.
Pełny tekst źródłaYao, Yuan. "Automated design of photonic quantum circuits". Electronic Thesis or Diss., Institut polytechnique de Paris, 2023. http://www.theses.fr/2023IPPAT005.
Pełny tekst źródłaQuantum computing is based on quantum physics phenomena, such assuperposition and entanglement and it promises to revolutionize the world of computing. Photonics is a prominent platform for realizing fault-tolerant quantum computing. It has various qualities: working at room temperature, large-scale manufacturability using existing foundries for silicon chips, and compatibility with optical communication to interconnect different quantum computers.Our main goal is to automate the design of photonic quantum circuits and of their interconnects. Before a real photonic quantum computer can be manufactured, it is essential to numerically simulate and optimize the corresponding circuits, which in practice are built out of Gaussian components such as squeezers, beam-splitters, phase shifters, and homodyne detectors. To achieve universality, we also need non-Gaussian effects, which can be supplied by photon-number-resolving detectors. We design circuits from this toolbox and optimize them for various applications using various gradient descent algorithms, some of which we adapted to our purpose.The main contributions are:1. In photonics, Fock space and phase space representations are both useful formalisms to describe quantum states and transformations. We introduce a unified Fock space representation of all Gaussian objects in terms of a single linear recurrence relation that can recursively generate their Fock space amplitudes.2. We find the composition rule of Gaussian operations in Fock space, which allows us to obtain the correct global phase when composing Gaussian operations (normally absent from the phase space description), and therefore to extend our model to states that can be written as linear combinations of Gaussians.3. Our recursive representation is differentiable, allowing for a straightforward computation of the gradients of a Gaussian object with respect to any parametrization. We then adapt gradient-based optimization to the problem of circuit optimization. We implement a Euclidean optimizer (i.e. which doesn't take the geometry of parameter space unto account) in order to optimize each parametrized component of a circuit. Then we study two ways to account for geometry: first we apply Riemannian optimization, by combining all the Gaussian operations into a global transformation and following a geodesic on the manifold of symplectic matrices to find the optimized transformation, at which point we can decompose it back into fundamental optical components. Second, we generalize a complex version of the natural gradient for optical quantum circuits to accelerate the convergence of the training process.4. We also give some optimal task-based strategies for using our recurrence relations. New algorithms are proposed to calculate, for instance, the amplitudes of a mixed state and the transformation matrix of interferometers. In addition, we derive a fast contraction algorithm for Gaussian transformations, which allows us to "fuse" the computation of the amplitudes of a Gaussian transformation and its action on any state.5. With the simulation on differentiable photonic quantum circuits built from the recurrence relation, we can design photonic quantum circuits automatically. We give state preparation as the first example; we find circuits that can produce high-fidelity states in a reasonable time, such as cat states with mean photon number 4, fidelity 99.38%, and success probability 7.3%. We can also optimize a 216-mode interferometer to make a Gaussian Boson Sampling experiment harder to spoof.6. We made this work available in various open-source libraries: TheWalrus, StrawberryFields, Poenta, and MrMustard
Prascher, Brian P. Wilson Angela K. "Systematic approaches to predictive computational chemistry using the correlation consistent basis sets". [Denton, Tex.] : University of North Texas, 2009. http://digital.library.unt.edu/permalink/meta-dc-9920.
Pełny tekst źródłaHaruna, Luis Fernando. "Propriedades físicas de operações gaussianas sobre estados gaussianos emaranhados". [s.n.], 2007. http://repositorio.unicamp.br/jspui/handle/REPOSIP/278360.
Pełny tekst źródłaDissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Fisica Gleb Wataghin
Made available in DSpace on 2018-08-09T11:02:04Z (GMT). No. of bitstreams: 1 Haruna_LuisFernando_M.pdf: 1906903 bytes, checksum: 57f16fc8eb22ff66dcc420e1e340292f (MD5) Previous issue date: 2007
Resumo: Estudamos estados Gaussianos quânticos e as propriedades físicas associadas a operações sobre tal classe de estados que preservam a sua natureza Gaussiana. Propriedades gerais de matrizes de covariância globais representando estados Gaussianos bipartidos de dois modos podem ser decompostas em propriedades de matrizes de covariância locais e seus complementos de Schur. Demonstramos que dado um estado Gaussiano de dois modos r12 descrito por uma matriz de covariância V 4 × 4, o complemento de Schur de uma submatriz de covariância local V2 2 × 2 pode ser interpretado como uma nova matriz de covariância representando um operador Gaussiano do modo 1 condicionado a medições de paridade no modo 2. Como o valor médio da paridade está relacionado com a determinação da função de Wigner de um estado na origem do espaço de fase, que pode ser obtido facilmente através de experimentos de fotocontagem, este resultado nos permite estudar propriedades desta função em termos das probabilidades de medições pares e ímpares no modo local. Também generalizamos este procedimento para um estado Gaussiano de n modos e demonstramos que o operador dos n - 1 sistemas condicionado a projeções parciais de paridade está relacionado com uma matriz de covariância tal que seus elementos bloco 2 × 2 são complementos de Schur de matrizes especiais locais. A determinação da relação entre uma estrutura matemática (o complemento de Schur) com um processo físico permitiram a construção de um protocolo para a identificação de propriedades de emaranhamento de um estado Gaussiano de dois modos via apenas medições/operações locais e um canal de comunicação clássica entre as duas partes. Este protocolo se baseia na obtenção dos quatro invariantes simpléticos locais do grupo Sp(2, R) que determinam as propriedades de emaranhamento e de pureza do sistema Gaussiano de dois modos. Além disso, para uma classe de estados Gaussianos simétricos, que inclui por exemplo o estado comprimido com ruído térmico e o estado EPR, este protocolo também é útil para a reconstrução de sua matriz de covariância
Abstract: We study quantum Gaussian states and the physical properties associated to operations over such class of states, which preserve the respective Gaussian nature. General properties of global covariance matrices representing two-mode bipartite Gaussian states can be decomposed into properties of local covariance matrices and their Schur complements. We demonstrate that given a two-mode Gaussian state r12 described by a 4 × 4 covariance matrix V, the Schur complement of a 2 × 2 local covariance sub-matrix V2 of it can be interpreted as a new covariance matrix representing a Gaussian operator of party 1 conditioned to local parity measurements on party 2. As the parity mean value is related to the determination of the Wigner function of a state at the origin of the phase-space, which can be achieved straightforwardly by photocounting experiments, this result allow us to study properties of this function in terms of the odd and even measurements probabilities of the local mode. We also generalize this procedure to a n partite Gaussian state and we demonstrate that a n - 1 system operator conditioned to a partial projection is given by a covariance matrix such as its 2 × 2 block elements are Schur complements of special local matrices. The determination of the relation between a mathematical structure (the Schur complement) with a physical process allowed us to construct a protocol to identify the two-mode Gaussian state entanglement properties via only local measure-ments/ operations and a classical communication channel between the two parties. This protocol is established from the achievement of the four local sympletic invariants of the Sp(2, R) group, which determines the entanglement and purity properties of a two-mode Gaussian state. Moreover, for the symmetric Gaussian states class, which include for example the squeezed thermal state and the EPR state, this protocol is also uselfull for the covariance matrix reconstruction
Mestrado
Física
Mestre em Física
Monir, Md M. "A COMPUTATIONAL INVESTIGATION OF SECTORAL ZONING OF RARE EARTH ELEMENTS (REE) IN FLUORITE". Miami University / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=miami1438881165.
Pełny tekst źródłaPrascher, Brian P. "Systematic Approaches to Predictive Computational Chemistry using the Correlation Consistent Basis Sets". Thesis, University of North Texas, 2009. https://digital.library.unt.edu/ark:/67531/metadc9920/.
Pełny tekst źródłaSharkey, 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.
Pełny tekst źródłaPaolini, Fabio. "Dinâmica gaussiana de sistemas atômicos de Bose-Einstein frios". Universidade de São Paulo, 2005. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-24042009-145044/.
Pełny tekst źródłaWe study low-lying excitations of a spinless, homogeneous bose gas, with repulsive interaction, at zero temperature, in terms of a gaussian mean field approximation. The dynamical equations of this approximation have been linearized in small displacements from the well known static Hartree-Fock-Bogoliubov solution. We obtain a gapped continous band of excitations above a discrete branch with phonon behavior at large wavelengths. We also discuss the allowed forms of excitations and conclude that restrictions exist for the allowed deviations of the general set of gaussian mean field parameters, when they are generated in first orders by infinitesimal unitary transformations.
Santos, Alyson Paulo. "Termoestat?stica qu?ntica: uma abordagem via estat?sticas n?o-gaussianas". Universidade Federal do Rio Grande do Norte, 2012. http://repositorio.ufrn.br:8080/jspui/handle/123456789/18622.
Pełny tekst źródłaCoordena??o de Aperfei?oamento de Pessoal de N?vel Superior
Considering a quantum gas, the foundations of standard thermostatistics are investigated in the context of non-Gaussian statistical mechanics introduced by Tsallis and Kaniadakis. The new formalism is based on the following generalizations: i) Maxwell- Boltzmann-Gibbs entropy and ii) deduction of H-theorem. Based on this investigation, we calculate a new entropy using a generalization of combinatorial analysis based on two different methods of counting. The basic ingredients used in the H-theorem were: a generalized quantum entropy and a generalization of collisional term of Boltzmann equation. The power law distributions are parameterized by parameters q;, measuring the degree of non-Gaussianity of quantum gas. In the limit q ?1; ?0, the gaussian thermostatistics is recovered. A complementary study is related to a perfect gas in the context of general relativity. Using the non-Gaussian effects on the concept of entropy flux, and on the collisional term of the Boltzmann equation, we generalize the H-theorem within the Tsallis and Kaniadakis frameworks. In the first one, the nonextensive parameter is constrained to the interval [0,2]
Considerando um g?s qu?ntico, os fundamentos da termoestat?stica padr?o s?o investigados no contexto da mec?nica estat?stica n?o-gaussiana introduzida por Tsallis e Kaniadakis. O novo formalismo ? baseado nas seguintes generaliza??es: i) entropia de Maxwell-Boltzmann-Gibbs e ii) dedu??o do Teorema-H. Com base neste estudo, calculamos uma nova entropia usando a generaliza??o da an?lise combinat?ria baseadas em dois diferentes m?todos de contagem. Os ingredientes b?sicos usados no teorema-H foram: uma entropia qu?ntica generalizada e uma generaliza??o do termo colisional da equa??o de Boltzmann. As distribui??es lei de pot?ncia calculadas s?o parametrizadas pelos par?metros q; , medindo o grau de n?o-gaussianidade do sistema. No limite q ?1; ?0, a termoestat?stica gaussiana ? recuperada. Um estudo complementar est? relacionado com um g?s perfeito no contexto da relatividade geral. Utilizando os efeitos n?o-gaussiano no conceito de fluxo de entropia, e no termo colisional da equa??o de transporte de Boltzmann, n?s generalizamos o teorema- H nos formalismos de Tsallis e Kaniadakis. No formalismo de Tsallis, o par?metro n?o extensivo est? restrito ao intervalo [0,2]
"Some chemical applications of the Gaussian-2 and Gaussian-3 methods". 2000. http://library.cuhk.edu.hk/record=b5890374.
Pełny tekst źródłaThesis (M.Phil.)--Chinese University of Hong Kong, 2000.
Includes bibliographical references.
Abstracts in English and Chinese.
Abstract (English)
Abstract (Chinese)
Acknowledgements
Table of Contents
Chapter Chapter 1 --- Introduction --- p.1
Chapter 1.1 --- The Gaussian-2 Method
Chapter 1.2 --- The Gaussian-3 Method
Chapter 1.3 --- The G3 Method with Reduced Moller-Plesset Order and Basis Set
Chapter 1.4 --- Calculated Thermochemical Data
Chapter 1.5 --- Remark on the Location of Transition State
Chapter 1.6 --- Scope of the Thesis
Chapter 1.7 --- References
Chapter Chapter 2 --- "Energetics and Structures of the Carbonyl Chloride Radical, Oxalyl Chloride, and Their Cations" --- p.6
Chapter 2.1 --- Introduction
Chapter 2.2 --- Computational Methods
Chapter 2.3 --- Results and Discussion
Chapter 2.3.1 --- Carbonyl Chloride and Its Cation
Chapter 2.3.2 --- The anti and syn Conformers of Oxalyl Chloride and Oxalyl Chloride Cation
Chapter 3.3.3 --- The anti and gauche Conformers of (ClCO) 2 and the TS Linking Them
Chapter 2.4 --- Conclusions
Chapter 2.5 --- Publication Note
Chapter 2.6 --- References
Chapter Chapter 3 --- "An Isomeric Study of N5, N5+,and N5- : A Gaussian-3 Investigation" --- p.17
Chapter 3.1 --- Introduction
Chapter 3.2 --- Computational Methods
Chapter 3.3 --- Results and Discussion
Chapter 3.3.1 --- "The N5 Isomers """
Chapter 3.3.2 --- The N5+ Isomers
Chapter 3.3.3 --- The N5- Isomers
Chapter 3.3.4 --- Comparison of the G3 and G3(MP2) Results
Chapter 3.4 --- Conclusions
Chapter 3.5 --- Publication Note
Chapter 3.6 --- References
Chapter Chapter 4 --- Thermochemistry of Hydrochlorofluorosilanes : An Ab Initio Gaussian-3 Study --- p.28
Chapter 4.1 --- Introduction
Chapter 4.2 --- Computational Methods
Chapter 4.3 --- Results and Discussion
Chapter 4.3.1 --- Heats of Formation for Neutral HCFSis
Chapter 4.3.2 --- Ionization Energies
Chapter 4.3.3 --- Electron Affinities
Chapter 4.3.4 --- Proton Affinities
Chapter 4.3.5 --- Acidities
Chapter 4.3.6 --- G3 versus G3(MP2)
Chapter 4.4 --- Conclusions
Chapter 4.5 --- Publication Note
Chapter 4.6 --- References
Chapter Chapter 5 --- A Gaussian-3 Study of the Photodissociation Channels of Thiirane --- p.48
Chapter 5.1 --- Introduction
Chapter 5.2 --- Computational Methods
Chapter 5.3 --- Results and Discussion
Chapter 5.3.1 --- The Heats of Reactions
Chapter 5.3.2 --- The Dissociation Channels Taking Place at the Ground State
Chapter 5.3.3 --- The Dissociation Channels Taking Place at Excited States
Chapter 5.4 --- Conclusions
Chapter 5.5 --- References
Chapter Chapter 6 --- A Gaussian-3 Study of the VUV Photoionization and Photodissociation of Chloropropylene Oxide --- p.59
Chapter 6.1 --- Introduction
Chapter 6.2 --- Computational Methods
Chapter 6.3 --- Results and Discussion
Chapter 6.3.1 --- Ionization Energy
Chapter 6.3.2 --- Dissociation Channels
Chapter 6.4 --- Conclusions
Chapter 6.5 --- Publication Note
Chapter 6.6 --- References
Chapter Chapter 7 --- Conclusions --- p.69
Appendix A The Gaussian-n (n=l-3) Theoretical Models --- p.71
Chapter A.1 --- The G1 and G2 Theories
Chapter A.2 --- The G3 Theory
Chapter A.3 --- The G3(MP2) Theory
"Appendix B Calculation of Enthalpy at 298 K,H298" --- p.74
Tanggara, Andrew. "Gaussian Boson Sampling Complexity". Master's thesis, 2021. http://hdl.handle.net/1885/223255.
Pełny tekst źródła"Applications of the Gaussian-2 and Gaussian-3 models of theory: a structural and energetics study of selected chemical systems". 2001. http://library.cuhk.edu.hk/record=b5895888.
Pełny tekst źródłaThesis (M.Phil.)--Chinese University of Hong Kong, 2001.
Includes bibliographical references.
Abstracts in English and Chinese.
Abstract --- p.i
Acknowledgements --- p.iii
Table of Contents --- p.iv
Chapter Chapter 1 --- Introduction --- p.1
Chapter 1.1 --- The Gaussian´ؤ3 Method --- p.1
Chapter 1.2 --- The G3 Method with Reduced MΦ ller-Plesset Order and Basis Set --- p.2
Chapter 1.3 --- The Gaussian-3X Method --- p.2
Chapter 1.4 --- The Modified G2 Method --- p.3
Chapter 1.5 --- Calculation of Thermodynamical Data --- p.3
Chapter 1.6 --- Remark on the Location of Transition Structures --- p.4
Chapter 1.7 --- Scope of the Thesis --- p.4
Chapter 1.8 --- References --- p.4
Chapter Chapter 2 --- "A Gaussian-2 and Gaussian-3 Study of Alkoxide Anion Decompositions. I. H2 and CH4 Eliminations of the Methoxide, Ethoxide, i-Propoxide, and t-Butoxide Anions" --- p.6
Chapter 2.1 --- Introduction --- p.6
Chapter 2.2 --- Methods of Calcuations --- p.7
Chapter 2.3 --- Results and Discussion --- p.8
Chapter 2.3.1 --- Nature of ion-neutral complex --- p.8
Chapter 2.3.2 --- Initial bond cleavage of alkoxide anions --- p.9
Chapter 2.3.3 --- Dissociation of alkoxide anions --- p.10
Chapter 2.4 --- Conclusions --- p.23
Chapter 2.5 --- Publication Note --- p.25
Chapter 2.6 --- References --- p.25
Chapter Chapter 3 --- A Gaussian-2 and Gaussian-3 Study of Alkoxide Anion Decompositions. II. Alkane Eliminations of (CH3)2(C2H5)CO- and (i-Pr)(C2H5)2CO- --- p.28
Chapter 3.1 --- Introduction --- p.28
Chapter 3.2 --- Methods of Calculations --- p.29
Chapter 3.3 --- Results and Discussion --- p.29
Chapter 3.3.1 --- Initial bond cleavage of alkoxide anions --- p.30
Chapter 3.3.2 --- Dissociation of alkoxde anions --- p.31
Chapter 3.3.3 --- General dissociation mechanism of alkoxide anions --- p.35
Chapter 3.4 --- Conclusions --- p.37
Chapter 3.5 --- References --- p.37
Chapter Chapter 4 --- A Gaussian-3 Study of the Photoionization and Dissociative Photoionization Channels of Dimethyl Disulfide --- p.40
Chapter 4.1 --- Introduction --- p.40
Chapter 4.2 --- Methods of Calculations --- p.41
Chapter 4.3 --- Results and Discussion --- p.41
Chapter 4.3.1 --- Bond cleavage reactions --- p.44
Chapter 4.3.2 --- Dissociation channels involving transition structures --- p.45
Chapter 4.4 --- Conclusions --- p.48
Chapter 4.5 --- References --- p.48
Chapter Chapter 5 --- A Gaussian´ؤ3 Study of the Photodissociation Channels of Propylene Sulfide --- p.50
Chapter 5.1 --- Introduction --- p.50
Chapter 5.2 --- Methods of Calculations --- p.51
Chapter 5.3 --- Results and Discussion --- p.51
Chapter 5.3.1 --- The dissociation channels involving transition structures --- p.53
Chapter 5.3.2 --- The dissociations of sulfur atom --- p.56
Chapter 5.4 --- Conclusions --- p.58
Chapter 5.5 --- References --- p.59
Chapter Chapter 6 --- Thermochemistry of Phosphorus Fluorides: A Gaussian´ؤ3 and Gaussian´ؤ3X Study --- p.60
Chapter 6.1 --- Introduction --- p.60
Chapter 6.2 --- Methods of Calculations --- p.62
Chapter 6.3 --- Results and Discussion --- p.62
Chapter 6.3.1 --- Comparison of the G3 and G3X methods --- p.62
Chapter 6.3.2 --- Assessments of the experimental results --- p.65
Chapter 6.4 --- Conclusions --- p.71
Chapter 6.5 --- References --- p.71
Chapter Chapter 7 --- Conclusions --- p.74
Appendix A --- p.75
Appendix B --- p.78
Helou, Bassam Mohamad. "Testing Alternative Theories of Quantum Mechanics with Optomechanics, and Effective Modes for Gaussian Linear Optomechanics". Thesis, 2019. https://thesis.library.caltech.edu/11321/8/Bassam_Helou_Thesis.pdf.
Pełny tekst źródłaOptomechanics has made great strides in theory and experiments over the past decade, which culminated in the first direct detection of gravitational waves in 2015 by LIGO. This thesis explores how optomechanics can be used to test fundamental physics other than the theory of general relativity. Our emphasis will be on falsifiable theories (ultimately, only experiments can decide whether a theory is correct) that address two outstanding issues in quantum mechanics: the measurement problem, and reconciling quantum mechanics with the theory of general relativity. In particular, we show that the space experiment LISA pathfinder places aggressive bounds on two objective collapse models, which are non-linear stochastic modifications of the Schroedinger equation that can resolve the measurement problem. Moreover, we show that state-of-the-art torsion pendulum experiments can test the Schroedinger-Newton theory, which is the non-relativistic limit of a non-linear theory combining quantum mechanics with a fundamentally classical spacetime.
Along the way, we propose how to resolve two major difficulties with determining the predictions of non-linear quantum mechanics in an actual experiment. First, we cannot use the density matrix formalism in non-linear quantum mechanics and so we have to suggest and justify a particular ensemble for the thermal bath. Separating out quantum and classical fluctuations helped us propose a reasonable ensemble. Second, most researchers believe that deterministic non-linear quantum mechanics must violate the no-signaling condition. We show this isn't necessarily the case because different interpretations of quantum mechanics make different predictions in non-linear quantum mechanics. We propose an interpretation, the causal-conditional prescription, that doesn't violate causality by noticing that once we fix an initial state, the evolution of a system under many non-linear theories is equivalent to evolution under a linear Hamiltonian with feedback. The mapping allows us to leverage the tools of quantum control, and it tells us that if the non-linear parameters of a non-linear Hamiltonian respond causally (i.e. with an appropriate delay) to measurement results, then the theory can be made causal.
We also contribute to the theory of quantum optomechanics. We introduce two new bases that one can view environment modes with. In linear optomechanics a system interacts with an infinite number of bath modes. We show that the interaction can be reduced to one with finite degrees of freedom. Moreover, at any particular time, the system is correlated with only a finite number of bath modes. We show that if we make the assumption that we can measure any commuting environment modes, then this basis allows us to understand the one-shot quantum Cramer-Rao bound in a simple way, and allows us to sweep large parameter regimes and so find promising optomechanics topologies for quantum state preparation tasks that we can then analyze without the assumption of being able to measure any observable of the environment. We also use this basis to show that when we are interested in the conditional dynamics of a test mass, we can only adiabatically eliminate a lossy cavity when we measure the optomechanical system at a slow enough rate. Finally, we develop an analytic filter for obtaining the state of a generic optomechanical system that interacts linearly with its environment and is driven by Gaussian states, and where the outgoing light is measured with a non-linear photon-counting measurement. We hope that our work will help researchers explore optomechanics topologies that make use of photon counters.
"Ab initio study of the structures, energetics and reactions of some chemical systems". 2002. http://library.cuhk.edu.hk/record=b5896030.
Pełny tekst źródłaThesis (M.Phil.)--Chinese University of Hong Kong, 2002.
Includes bibliographical references.
Abstracts in English and Chinese.
Abstract --- p.i
Acknowledgements --- p.iii
Table of Contents --- p.iv
Chapter Chapter 1 --- Introduction --- p.1
Chapter 1.1 --- Remark on the Location of Transition Structures --- p.1
Chapter 1.2 --- Scope of the Thesis --- p.1
Chapter 1.3 --- References --- p.2
Chapter Chapter 2 --- "A Gaussian-3 Study on the Photodissociation of Phenylacetylene and Formation of 1,3,5-Hexatriyne" --- p.5
Chapter 2.1 --- Introduction --- p.6
Chapter 2.2 --- Computational Method --- p.7
Chapter 2.3 --- Results and Discussion --- p.8
Chapter 2.3.1 --- Phenylacetylene → Acetylene + Benzyne --- p.8
Chapter 2.3.2 --- "Phenylacetylene → Acetylene + (Z)-3 -Hexene- 1,5-diyne" --- p.9
Chapter 2.3.3 --- "(Z)-3-Hexene-l,5-diyne / (E)-3 -Hexene-1,5-diyne → 1,3,5-Hexatriyne and Molecular Hydrogen" --- p.9
Chapter 2.3.4 --- Evaluation of Thermochemical Data --- p.10
Chapter 2.3.5 --- Evaluation of Ion Energetics Data --- p.10
Chapter 2.4 --- Conclusions --- p.10
Chapter 2.5 --- References --- p.11
Chapter Chapter 3 --- A Gaussian-3 Study of the Photoionization and Dissociative Photoionization Channels of Cyanoethylene --- p.21
Chapter 3.1 --- Introduction --- p.22
Chapter 3.2 --- Computational Method --- p.22
Chapter 3.3 --- Results and Discussion --- p.23
Chapter 3.3.1 --- Bond Cleavage Reactions --- p.23
Chapter 3.3.2 --- Dissociation Channels Involving Transition Structures --- p.25
Chapter 3.4 --- Conclusions --- p.25
Chapter 3.5 --- References --- p.26
Chapter Chapter 4 --- "A Gaussian´ؤ2 Study of Structures, Energetics, and Reactions of C2H3S- Anions" --- p.34
Chapter 4.1 --- Introduction --- p.35
Chapter 4.2 --- Computational Method --- p.35
Chapter 4.3 --- Results and Discussion --- p.36
Chapter 4.3.1 --- Thioformylmethyl Anion --- p.37
Chapter 4.3.2 --- Thioacetyl Anion --- p.37
Chapter 4.3.3 --- Cyclic C2H3S- Ions --- p.37
Chapter 4.3.4 --- CH2SCH- --- p.38
Chapter 4.3.5 --- 2-Thiovinyl Anion --- p.38
Chapter 4.3.6 --- 1-Thiovinyl Anion --- p.39
Chapter 4.3.7 --- Intramolecular Rearrangements of 1- --- p.39
Chapter 4.3.8 --- Intramolecular Rearrangements of Cyclic C2H3S- ions and 1´ؤThiovinyl Anion --- p.39
Chapter 4.4 --- Conclusions --- p.40
Chapter 4.5 --- References --- p.40
Chapter Chapter 5 --- "Theoretical Studies of Transition Metal Complexes: Bond Energies for Fe+-D, Fe+-H2O, and Fe+-CO" --- p.51
Chapter 5.1 --- Introduction --- p.52
Chapter 5.2 --- Computational Method --- p.53
Chapter 5.3 --- Results and Discussion --- p.54
Chapter 5.3.1 --- Fe+-D --- p.54
Chapter 5.3.2 --- Fe+-CO --- p.54
Chapter 5.3.3 --- Fe+-H2O --- p.55
Chapter 5.4 --- Conclusions --- p.56
Chapter 5.5 --- References --- p.57
Chapter Chapter 6 --- Ab Initio Study of the Charge-Delocalized and -Localized Form of the Rhodizonate Dianion --- p.61
Chapter 6.1 --- Introduction --- p.62
Chapter 6.2 --- Computational Method --- p.63
Chapter 6.3 --- Results and Discussion --- p.64
Chapter 6.3.1 --- Charge-Localized C6062- --- p.64
Chapter 6.3.2 --- Charge-Delocalized C6062- --- p.64
Chapter 6.4 --- Conclusions --- p.65
Chapter 6.5 --- References --- p.66
Chapter Chapter 7 --- "Franck-Condon Factor Simulated Spectra of the Cations of cis-2-Butene,trans-2-Butene, Isobutene, cis-Dichloroethene, and trans-Dichloroethene" --- p.71
Chapter 7.1 --- Introduction --- p.72
Chapter 7.2 --- Computational Method --- p.72
Chapter 7.3 --- Results and Discussion --- p.73
Chapter 7.3.1 --- cis-2-Butene Cation --- p.73
Chapter 7.3.2 --- trans-2-Butene Cation --- p.74
Chapter 7.3.3 --- cis-Dichloroethene Cation --- p.75
Chapter 7.3.4 --- trans-Dichloroethene Cation --- p.76
Chapter 7.3.5 --- Isobutene --- p.76
Chapter 7.4 --- Conclusions --- p.77
Chapter 7.5 --- References --- p.77
Chapter Chapter 8 --- Conclusions --- p.88
Appendix A --- p.89
Appendix B --- p.91
Appendix C --- p.92
"Theoretical study of the structures, energetics and reactions of some chemical systems". 2005. http://library.cuhk.edu.hk/record=b5892564.
Pełny tekst źródłaThesis (M.Phil.)--Chinese University of Hong Kong, 2005.
Includes bibliographical references.
Abstracts in English and Chinese.
Thesis Examination Committee --- p.i
Abstract --- p.ii
Acknowledgements --- p.iv
Table of Contents --- p.v
List of Tables --- p.vii
List of Figures --- p.viii
Chapter Chapter 1 --- Introduction --- p.1
Chapter 1.1 --- The Gaussian-3 Method --- p.1
Chapter 1.2 --- The G3 Method with Reduced MΦller- Plesset Order and Basis Set --- p.2
Chapter 1.3 --- Density Functional Theory (DFT) --- p.3
Chapter 1.4 --- Calculation of Thermodynamical Data --- p.3
Chapter 1.5 --- Remark on the Location of Transition Structures --- p.3
Chapter 1.6 --- Natural Bond Orbital (NBO) Analysis --- p.4
Chapter 1.7 --- Scope of the Thesis --- p.4
Chapter 1.8 --- References --- p.5
Chapter Chapter 2 --- Theoretical Study of Tri-s-triazine and Its Derivatives --- p.7
Chapter 2.1 --- Introduction --- p.7
Chapter 2.2 --- Methods of Calculation --- p.9
Chapter 2.3 --- Results and Discussion --- p.9
Chapter 2.3.1. --- Property of Tri-s-triazine --- p.9
Chapter 2.3.2. --- Substituent Effects on the Properties of the Tri-s-triazine Parent Molecule --- p.10
Chapter 2.3.3. --- Heats of Formation of Derivatives of Tri-s-triazine --- p.20
Chapter 2.4 --- Conclusion --- p.22
Chapter 2.5 --- References --- p.22
Chapter Chapter 3 --- A Gaussian-3 Study of the Dissociative Photoionization of Acetone --- p.25
Chapter 3.1 --- Introduction --- p.25
Chapter 3.2 --- Methods of Calculation --- p.26
Chapter 3.3 --- Results and Discussion --- p.26
Chapter 3.3.1. --- "Formation of m/z = 42 (CH2CO+.),43 (CH3CO+) Ions" --- p.31
Chapter 3.3.2. --- Formation of m/z = 43 (c-CH2CHO+) and m/z = 15 (CH3+) Ions --- p.32
Chapter 3.3.3. --- Formation of m/z = 57 (CH3COCH2+) Ions --- p.37
Chapter 3.3.4. --- Formation of m/z = 39 (C3H3+) Ions --- p.38
Chapter 3.4 --- Conclusion --- p.40
Chapter 3.5 --- Publication Note --- p.40
Chapter 3.6 --- References --- p.40
Chapter Chapter 4 --- "A G3(MP2) Study of the C3H60+. Isomers Fragmented from l,4-Dioxane+" --- p.42
Chapter 4.1 --- Introduction --- p.42
Chapter 4.2 --- Methods of Calculation --- p.43
Chapter 4.3 --- Results and Discussion --- p.44
Chapter 4.3.1. --- "Formation of C3H60+. Isomers 1 and 2 via Fragmentation of 1,4-Dioxane+" --- p.44
Chapter 4.3.2. --- Reaction with Acetonitrile --- p.55
Chapter 4.3.3. --- Reaction with Formaldehyde --- p.57
Chapter 4.3.4. --- Reaction with Ethylene --- p.61
Chapter 4.3.5. --- Reaction with Propene --- p.63
Chapter 4.4 --- Conclusion --- p.67
Chapter 4.5 --- Publication Note --- p.68
Chapter 4.6 --- References --- p.68
Chapter Chapter 5 --- A Computational Study of the Photodissociation Channels of Chloroiodomethane --- p.71
Chapter 5.1 --- Introduction --- p.71
Chapter 5.2 --- Methods of Calculation --- p.73
Chapter 5.3 --- Results and Discussion --- p.74
Chapter 5.3.1 --- CH2C1 + I(2P1/2) and CH2C1 + I(2P3/2) Channels --- p.77
Chapter 5.3.2 --- "CH2I + C1(2P3/2,1/2) Channel" --- p.78
Chapter 5.3.3 --- CHI + HC1 Channel --- p.80
Chapter 5.3.4 --- CH2 + IC1 Channel --- p.81
Chapter 5.4 --- Conclusion --- p.82
Chapter 5.5 --- Publication Note --- p.83
Chapter 5.6 --- References --- p.83
Chapter Chapter 6 --- Conclusion --- p.86
Appendix A --- p.87
Appendix B --- p.89
"Gaussian-3 studies of the structures, bonding, and energetics of selected chemical systems". 2002. http://library.cuhk.edu.hk/record=b5895988.
Pełny tekst źródłaThesis (M.Phil.)--Chinese University of Hong Kong, 2002.
Includes bibliographical references.
Abstracts in English and Chinese.
Abstract --- p.i
Acknowledgements --- p.iii
Table of Contents --- p.iv
List of Tables --- p.vi
List of Figures --- p.viii
Chapter Chapter 1 --- Introduction --- p.1
Chapter 1.1 --- The Gaussian´ؤ3 Method --- p.1
Chapter 1.2 --- The G3 Method with Reduced Mφller-Plesset Order and Basis Set --- p.2
Chapter 1.3 --- The Gaussian-3X Method --- p.2
Chapter 1.4 --- Calculation of Thermodynamical Data --- p.3
Chapter 1.5 --- Remark on the Location of Equilibrium and Transition Structures --- p.3
Chapter 1.6 --- Natural Bond Orbital (NBO) Analysis --- p.4
Chapter 1.7 --- Scope of the Thesis --- p.4
Chapter 1.8 --- References --- p.5
Chapter Chapter 2 --- Gaussian´ؤ3 Heats of Formation for (CH)6 Isomers --- p.6
Chapter 2.1 --- Introduction --- p.6
Chapter 2.2 --- Methods of Calculation and Results --- p.7
Chapter 2.3 --- Discussion --- p.9
Chapter 2.4 --- Conclusion --- p.11
Chapter 2.5 --- Publication Note --- p.12
Chapter 2.6 --- References --- p.12
Chapter Chapter 3 --- A Gaussian-3 Investigation of N7 Isomers --- p.14
Chapter 3.1 --- Introduction --- p.14
Chapter 3.2 --- Computational Method and Results --- p.16
Chapter 3.3 --- Discussion --- p.16
Chapter 3.4 --- Conclusion --- p.24
Chapter 3.5 --- Publication Note --- p.24
Chapter 3.6 --- References --- p.24
Chapter Chapter 4 --- A Gaussian-3 Study of N7+ and N7- Isomers --- p.27
Chapter 4.1 --- Introduction --- p.27
Chapter 4.2 --- Computational Method and Results --- p.29
Chapter 4.3 --- Discussion --- p.30
Chapter 4.3.1 --- The N7+ isomers --- p.30
Chapter 4.3.2 --- The N7- isomers --- p.37
Chapter 4.4 --- Conclusion --- p.41
Chapter 4.5 --- Publication Note --- p.41
Chapter 4.6 --- References --- p.41
Chapter Chapter 5 --- "Thermochemistry of Chlorine Fluorides ClFn, n = 1-7, and Their Singly Charged Cations and Anions: A Gaussian-3 and Gaussian-3X Study" --- p.45
Chapter 5.1 --- Introduction --- p.45
Chapter 5.2 --- Methods of Calculations --- p.47
Chapter 5.3 --- Results and Discussion --- p.48
Chapter 5.3.1 --- Comparison of the G3 and G3X methods --- p.48
Chapter 5.3.2 --- Assessments of the experimental results --- p.54
Chapter 5.3.3 --- "Bond dissociation energies of ClFn, ClFn+, and ClFn-" --- p.57
Chapter 5.3.4 --- Summary of the thermochemical data --- p.58
Chapter 5.4 --- Conclusion --- p.59
Chapter 5.5 --- Publication Note --- p.60
Chapter 5.6 --- References --- p.60
Chapter Chapter 6 --- A Gaussian-3 Study of the Photoionization and Dissociative Photoionization Channels of Dimethyl Sulfide --- p.63
Chapter 6.1 --- Introduction --- p.63
Chapter 6.2 --- Methods of Calculations --- p.64
Chapter 6.3 --- Results and Discussion --- p.64
Chapter 6.3.1 --- Bond cleavage reactions --- p.67
Chapter 6.3.2 --- Dissociation channels involving transition structures --- p.68
Chapter 6.4 --- Conclusion --- p.70
Chapter 6.5 --- Publication Note --- p.70
Chapter 6.6 --- References --- p.70
Chapter Chapter 7 --- "Theoretical Study of the Electronic Structures of Carbon and Silicon Nanotubes, Carbon and Silicon Nanowires" --- p.72
Chapter 7.1 --- Introduction --- p.72
Chapter 7.2 --- Models and Computational Methods --- p.74
Chapter 7.3 --- Results and Discussion --- p.75
Chapter 7.4 --- Conclusion --- p.87
Chapter 7.5 --- Publication Note --- p.87
Chapter 7.6 --- References --- p.87
Chapter Chapter 8 --- Conclusion --- p.90
Appendix A --- p.91
Appendix B
"Computational studies of the structures, reactions, and energetics of selected cyclic and sterically crowded species". 2003. http://library.cuhk.edu.hk/record=b5891491.
Pełny tekst źródłaThesis (M.Phil.)--Chinese University of Hong Kong, 2003.
Includes bibliographical references.
Abstracts in English and Chinese.
Abstract --- p.i
Acknowledgements --- p.iii
Table of Contents --- p.iv
List of Tables --- p.vi
List of Figures --- p.viii
Chapter Chapter 1 --- Introduction --- p.1
Chapter 1.1 --- The Gaussian-3 Method --- p.1
Chapter 1.2 --- The G3 Method with Reduced Mφller-Plesset Order and Basis Set --- p.2
Chapter 1.3 --- Density Functional Theory (DFT) --- p.3
Chapter 1.4 --- Calculation of Thermodynamical Data --- p.3
Chapter 1.5 --- Remark on the Location of Transition Structures --- p.3
Chapter 1.6 --- Natural Bond Orbital (NBO) Analysis --- p.4
Chapter 1.7 --- Scope of the Thesis --- p.4
Chapter 1.8 --- References --- p.5
Chapter Chapter 2 --- Heats of Formation for the Azine Series: A Gaussian-3 Study --- p.7
Chapter 2.1 --- Introduction --- p.7
Chapter 2.2 --- Methods of Calculation and Results --- p.8
Chapter 2.3 --- Discussion --- p.8
Chapter 2.4 --- Conclusion --- p.9
Chapter 2.5 --- Publication Note --- p.10
Chapter 2.6 --- References --- p.10
Chapter Chapter 3 --- Heats of Formation for Some Boron Hydrides: A Gaussian-3 Study --- p.16
Chapter 3.1 --- Introduction --- p.16
Chapter 3.2 --- Methods of Calculation and Results --- p.18
Chapter 3.3 --- Discussion --- p.19
Chapter 3.4 --- Conclusion --- p.21
Chapter 3.5 --- Publication Note --- p.21
Chapter 3.6 --- References --- p.21
Chapter Chapter 4 --- Structural and Energetics Studies of Tri- and Tetra-tert-butylmethane --- p.30
Chapter 4.1 --- Introduction --- p.30
Chapter 4.2 --- Methods of Calculation and Results --- p.32
Chapter 4.3 --- Discussion --- p.34
Chapter 4.3.1 --- Mono-tert-butylmethane --- p.34
Chapter 4.3.2 --- Di-tert-butylmethane --- p.35
Chapter 4.3.3 --- Tri-tert-butylmethane --- p.37
Chapter 4.3.4 --- Tetra-tert-butylmethane --- p.38
Chapter 4.4 --- Conclusion --- p.39
Chapter 4.5 --- Publication Note --- p.40
Chapter 4.6 --- References --- p.40
Chapter Chapter 5 --- A Computational Study of the Diels-Alder Reactions Involving Acenes: Reactivity and Aromaticity --- p.49
Chapter 5.1 --- Introduction --- p.49
Chapter 5.2 --- Methods of Calculation and Results --- p.50
Chapter 5.3 --- Discussion --- p.51
Chapter 5.4 --- Conclusion --- p.53
Chapter 5.5 --- Publication Note --- p.53
Chapter 5.6 --- References --- p.53
Chapter Chapter 6 --- A Computational Study of the Charge- Delocalized and Charge-Localized Forms of the Croconate and Rhodizonate Dianions --- p.65
Chapter 6.1 --- Introduction --- p.65
Chapter 6.2 --- Methods of Calculation and Results --- p.67
Chapter 6.3 --- Discussion --- p.68
Chapter 6.3.1 --- Charge-Localized Forms of C5052- (C2v) and C6O6 2-(C2v) --- p.68
Chapter 6.3.2 --- Charge-Delocalized Forms of C5052- (D5h) and C6062- (D6h) --- p.71
Chapter 6.4 --- Conclusion --- p.72
Chapter 6.5 --- Publication Note --- p.73
Chapter 6.6 --- References --- p.74
Chapter Chapter 7 --- Conclusion --- p.89
Appendix A --- p.90
Appendix B --- p.92
"Ab initio study of the structures, reactions, and energetics of some novel chemical species". 1999. http://library.cuhk.edu.hk/record=b5889892.
Pełny tekst źródłaThesis (M.Phil.)--Chinese University of Hong Kong, 1999.
Includes bibliographical references.
Abstracts in English and Chinese.
Abstract
Acknowledgements
Table of Contents
Chapter Chapter 1 --- Introduction --- p.1
Chapter 1.1 --- The Gaussian-2 Method
Chapter 1.2 --- The G2 Method with Reduced M φller-Plesset Order and Basis Set
Chapter 1.3 --- The Gaussian-3 Method
Chapter 1.4 --- Our Modified G2 Methods
Chapter 1.5 --- Calculation of Thermodynamical Data
Chapter 1.6 --- Scope of the Thesis
Chapter 1.7 --- Remark on the Location of Transition Structures
Chapter 1.8 --- References
Chapter Chapter 2 --- A Gaussian-2 Study of the [C2H5O-] Potential Energy Surface and the Fragmentation Pathways of the Ethoxide Anion --- p.7
Chapter 2.1 --- Introduction
Chapter 2.2 --- Theoretical Methods
Chapter 2.3 --- Results and Discussion
Chapter 2.3.1 --- Stable Isomers and TSs for the [C2H50-] Anions
Chapter 2.3.2 --- Fragmentation Pathways of the Ethoxide Anion (1-)
Chapter 2.4 --- Conclusions
Chapter 2.5 --- Publication Note
Chapter 2.6 --- References
Chapter Chapter 3 --- A Gaussian-2 Study of Isomeric C2H2N and C2H2N+ --- p.20
Chapter 3.1 --- Introduction
Chapter 3.2 --- Theoretical Methods
Chapter 3.3 --- Results and Discussion
Chapter 3.3.1 --- The C2H2N and C2H2N+ Isomers
Chapter 3.3.2 --- The Cyanomethyl Radical (1) and Cation (1+)
Chapter 3.3.3 --- The Isocyanomethyl Radical (2) and Cation (2+)
Chapter 3.3.4 --- The lH-Azirinyl Radical (5) and Cation (5+)
Chapter 3.3.5 --- Other C2H2N and C2H2N+ Isomers
Chapter 3.3.6 --- The Unidentified C2H2N Isomer Formed in N + CH=CH2
Chapter 3.4 --- Conclusions
Chapter 3.5 --- Publication Note
Chapter 3.6 --- References
Chapter Chapter 4 --- A Gaussian-2 Study of the Photoionization and Dissociative Photoionization Channels of Ethylene Oxide --- p.35
Chapter 4.1 --- Introduction
Chapter 4.2 --- Theoretical Methods
Chapter 4.3 --- Results and Discussion
Chapter 4.3.1 --- Bond Cleavage Reactions
Chapter 4.3.2 --- Dissociation Channels Involving Transition Structure(s)
Chapter 4.4 --- Conclusions
Chapter 4.5 --- Publication Note
Chapter 4.6 --- References
Chapter Chapter 5 --- A Gaussian-2 Study of the Photoionization and Dissociative Photoionization Channels of Propylene Oxide --- p.47
Chapter 5.1 --- Introduction
Chapter 5.2 --- Theoretical Methods
Chapter 5.3 --- Results and Discussion
Chapter 5.3.1 --- Bond Cleavage Reactions
Chapter 5.3.2 --- Dissociation Channels Involving Transition Structure(s)
Chapter 5.4 --- Conclusions
Chapter 5.5 --- Publication Note
Chapter 5.6 --- References
Chapter Chapter 6 --- A Gaussian-3 Study of the Thermochemistry of Chlorofluoromethanes (CFnCl4-n) and Their Cations (CFnCl4_n+), n =0-4 --- p.61
Chapter 6.1 --- Introduction
Chapter 6.2 --- Theoretical Methods
Chapter 6.3 --- Results and Discussions
Chapter 6.3.1 --- Heats of Formation of Chlorofluoromethanes and Their Cations
Chapter 6.3.2 --- Ionization Energies of Chlorofluoromethanes
Chapter 6.3.3 --- Proton Affinities of Chlorofluoromethanes
Chapter 6.4 --- Conclusions
Chapter 6.5 --- Publication Note
Chapter 6.6 --- References
Chapter Chapter 7 --- "A Gaussian-2 and Gaussian-3 Study of the Energetics and Structures of Cl2On and Cl2On+, n = 1,4, 6,and7" --- p.69
Chapter 7.1 --- Introduction
Chapter 7.2 --- Theoretical Methods
Chapter 7.3 --- Results and Discussion
Chapter 7.3.1 --- Cl20 and Cl20+
Chapter 7.3.2 --- Cl204 and Cl204+
Chapter 7.3.3 --- Cl206 and Cl206+
Chapter 7.3.4 --- Cl207 and Cl207+
Chapter 7.4 --- Conclusions
Chapter 7.5 --- Publication Note
Chapter 7.6 --- References
Chapter Chapter 8 --- Conclusions --- p.81
Chapter Appendix A --- The Gaussian-n (n = 1 - 3) Theoretical Models --- p.82
Chapter A.1 --- The G1 and G2 theories
Chapter A.2 --- The G2(MP2) theory
Chapter A.3 --- "The G2(MP2,SVP) theory"
Chapter A.4 --- The G3 theory
Chapter Appendix B --- "Calculation of Enthalpy at 298 K, H298" --- p.86
Baghery, Mehrdad. "Dynamics of Driven Quantum Systems:: A Search for Parallel Algorithms". Doctoral thesis, 2017. https://tud.qucosa.de/id/qucosa%3A30744.
Pełny tekst źródłaTshehla, Tankiso Michael. "An ab initio molecular orbital study of some binary complexes of water". Thesis, 1996. http://hdl.handle.net/10413/5069.
Pełny tekst źródłaThesis (Ph.D.)-University of Natal, Durban, 1996.