by Yu-san Cheung. / Thesis (M.Phil.)--Chinese University of Hong Kong, 1994. / Includes bibliographical references. / ABSTRACT --- p.ii / ACKNOWLEDGMENTS --- p.iv / EDITORIAL NOTE --- p.v / CONTENTS --- p.vi / LIST OF TABLES --- p.ix / LIST OF FIGURES --- p.xii / Chapter CHAPTER 1. --- INTRODUCTION / Chapter 1.1 --- Potential Energy Surfaces --- p.1 / Chapter 1.2 --- Ab initio Method --- p.1 / Chapter 1.2.1 --- Basis Sets --- p.2 / Chapter 1.2.2 --- Correlation Methods --- p.4 / Chapter 1.3 --- Locations and Characterizatioiis of Stationary Points --- p.5 / Chapter 1.4 --- Refinements of Energy and the Gaussian-2 Method --- p.7 / REFERENCES --- p.10 / Chapter CHAPTER 2. --- AN AB INITIO MOLECULAR ORBITAL STUDY OF THE GaH4 POTENTIAL ENERGY SURFACE / Chapter 2.1 --- Introduction --- p.12 / Chapter 2.2 --- Computational Details --- p.12 / Chapter 2.3 --- Results and Discussion --- p.13 / Chapter 2.3.1 --- Jahn-Teller Distortion from Td Symmetry --- p.18 / Chapter 2.3.2 --- Transition Structures Connecting Various Equilibrium Structures --- p.19 / Chapter 2.3.3 --- The Dissociation Products --- p.20 / Chapter 2.4 --- Conclusion --- p.21 / REFERENCES --- p.22 / Chapter CHAPTER 3. --- A GAUSSIAN-2 AB INITIO STUDY OF THE CH3S2 AND CH3S2+ POTENTIAL ENERGY SURFACES / Chapter 3.1 --- Introduction --- p.24 / Chapter 3.2 --- Computational Details --- p.25 / Chapter 3.3 --- Results and Discussion --- p.26 / Chapter 3.3.1 --- The Potential Energy Surface of CH3S2 Radicals --- p.26 / Chapter 3.3.2 --- The Potential Energy Surface of CH3S2+ Cations --- p.37 / Chapter 3.3.3 --- The Equilibrium Structures of CH3S2- Anions --- p.40 / Chapter 3.3.4 --- Interpretation of Experimental Results with Theoretical Predictions --- p.40 / Chapter 3.4 --- Conclusion --- p.42 / REFERENCES --- p.43 / Chapter CHAPTER 4. --- A GAUSSIAN-2 AB INITIO STUDY OF THE CH3O2 AND CH302+ POTENTIAL ENERGY SURFACES / Chapter 4.1 --- Introduction --- p.46 / Chapter 4.2 --- Computational Details --- p.47 / Chapter 4.3 --- Results and Discussions --- p.48 / Chapter 4.3.1 --- The Equilibrium Structures of CH3O2 Radicals --- p.48 / Chapter 4.3.2 --- The Transition Structures of CH3O2 Radicals --- p.59 / Chapter 4.3.3 --- The Equilibrium Structures of CH3O2+ Cations --- p.62 / Chapter 4.3.4 --- The Transition Structures of CH3O2+ Cations --- p.66 / Chapter 4.3.5 --- "The Equilibrium Structures of CH3O2"" Anions" --- p.68 / Chapter 4.3.6 --- Comparisons with Available Experimental Results --- p.69 / Chapter 4.4 --- Conclusion --- p.59 / REFERENCES --- p.72 / Chapter CHAPTER 5. --- MISCELLANEOUS / Chapter 5.1 --- "A Gaussian-2 ab initio Study of CH3SSCH2,CH3SF and Their Cations" --- p.74 / Chapter 5.2 --- A Gaussian-2 ab initio Study of SF5 and SF5+ --- p.80 / Chapter 5.3 --- "A Gaussian-2 ab initio Study of SFn+/SFn/SFn -(n = 1, 2, 3)" --- p.84 / REFERENCES --- p.91 / Chapter CHAPTER 6. --- CONCLUSION --- p.93 / REFERENCES --- p.94 / "APPENDIX A. PROCEDURES IN THE G2, G2(MP3) AND G2(MP2) METHODS" / Chapter A.l --- Location of Geometry --- p.95 / Chapter A.2 --- "Approximation of the QCISD(T)/6-311+G(3df,2p) Energy" --- p.95 / Chapter A.3 --- High-Level Correlation (HLC) Correction --- p.96 / Chapter A.4 --- Zero-Point Vibrational Energy (ZPVE) --- p.96 / APPENDIX B ENTHALPY CALCULATION --- p.97
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_318070 |
| Date | January 1994 |
| Contributors | Cheung, Yu-san., Chinese University of Hong Kong Graduate School. Division of Chemistry. |
| Publisher | Chinese University of Hong Kong |
| Source Sets | The Chinese University of Hong Kong |
| Language | English |
| Detected Language | English |
| Type | Text, bibliography |
| Format | print, xiii, 97 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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