Lau Kai-Chi. / Thesis (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
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_323582 |
| Date | January 2001 |
| Contributors | Lau, Kai-Chi., 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, v, 78 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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