Chien Siu-Hung. / Thesis (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
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_323113 |
| Date | January 2000 |
| Contributors | Chien, Siu-Hung., 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, 74 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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