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Theoretical study of the structures, energetics and reactions of some chemical systems.

Lam Chow Shing. / Thesis (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

Identiferoai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_325306
Date January 2005
ContributorsLam, Chow Shing., Chinese University of Hong Kong Graduate School. Division of Chemistry.
Source SetsThe Chinese University of Hong Kong
LanguageEnglish, Chinese
Detected LanguageEnglish
TypeText, bibliography
Formatprint, x, 89 leaves : ill. (some col.) ; 30 cm.
RightsUse of this resource is governed by the terms and conditions of the Creative Commons “Attribution-NonCommercial-NoDerivatives 4.0 International” License (http://creativecommons.org/licenses/by-nc-nd/4.0/)

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