Lee Ho-Lam. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2003. / Includes bibliographical references (leaves 71-72). / 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.vii / Chapter Chapter 1 --- Introduction --- p.1 / Chapter 1.1 --- The Gaussian´ؤ3 Method --- p.1 / Chapter 1.2 --- "The G2++, a Modified Gaussian-2 Method" --- p.2 / Chapter 1.3 --- Density Functional Theory (DFT) --- 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.3 / Chapter 1.7 --- Scope of the Thesis --- p.4 / Chapter 1.8 --- References --- p.4 / Chapter Chapter 2 --- Structures and Energetics of C3H6S+´Ø Isomers: A Gaussian-3 ab initio Study --- p.6 / Chapter 2.1 --- Introduction --- p.7 / Chapter 2.2 --- Methods of Calculation --- p.8 / Chapter 2.3 --- Results and Discussion --- p.8 / Chapter 2.4 --- Conclusion --- p.21 / Chapter 2.5 --- Publication Note --- p.21 / Chapter 2.6 --- References --- p.22 / Chapter Chapter 3 --- A Gaussian-3 Study of the C3H6S Isomers and the Dissociation Channels of Diradical ´ØCH2CH2SCH2´Ø and Its Radical Cation ´ØCH2CH2SCH2+ --- p.24 / Chapter 3.1 --- Introduction --- p.24 / Chapter 3.2 --- Methods of Calculation --- p.25 / Chapter 3.3 --- Results and Discussion --- p.26 / Chapter 3.3.1 --- Structures and Energetics of C3H6S Isomers --- p.26 / Chapter 3.3.2 --- Dissociation Channels of ´ØCH2CH2SCH2´Ø and ´ØCH2CH2SCH2+ --- p.34 / Chapter 3.4 --- Conclusion --- p.40 / Chapter 3.5 --- Publication Note --- p.41 / Chapter 3.6 --- References --- p.41 / Chapter Chapter 4 --- Computational Study on the Electrocyclic Reactions of [16]Annulene --- p.43 / Chapter 4.1 --- Introduction --- p.43 / Chapter 4.2 --- Methods of Calculation --- p.45 / Chapter 4.3 --- Results and Discussion --- p.45 / Chapter 4.3.1 --- Reaction (1) --- p.49 / Chapter 4.3.2 --- Reaction (2) --- p.50 / Chapter 4.3.3 --- Reaction (3) --- p.52 / Chapter 4.3.4 --- Overall Reaction --- p.53 / Chapter 4.4 --- Conclusion --- p.54 / Chapter 4.5 --- Publication Note --- p.55 / Chapter 4.6 --- References --- p.55 / Chapter Chapter 5 --- Computational Study on the Structures and Stabilities of Some Hypothetical Silicon Nanotubes --- p.57 / Chapter 5.1 --- Introduction --- p.57 / Chapter 5.2 --- Model Design and Methods of Calculation --- p.59 / Chapter 5.3 --- Results and Discussion --- p.59 / Chapter 5.3.1 --- "Armchair (n,n) SiNTs" --- p.60 / Chapter 5.3.2 --- "Zigzag (n,0) SiNTs" --- p.61 / Chapter 5.3.3 --- "Chiral (n,m) SiNTs" --- p.65 / Chapter 5.3.4 --- Stabilities of SiNTs at Elevated Temperature --- p.69 / Chapter 5.4 --- Conclusion --- p.70 / Chapter 5.5 --- References --- p.71 / Chapter Chapter 6 --- Conclusion --- p.73 / Appendix A --- p.74 / Appendix B --- p.76 / Appendix C --- p.77
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_324271 |
| Date | January 2003 |
| Contributors | Lee, Ho-Lam., Chinese University of Hong Kong Graduate School. Division of Chemistry. |
| Source Sets | The Chinese University of Hong Kong |
| Language | English, Chinese |
| Detected Language | English |
| Type | Text, bibliography |
| Format | print, viii, 77 leaves : ill. ; 30 cm. |
| Rights | Use 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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