Computational study on the structures, energetics, and reactivity of some novel chemical systems.

Abstract

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.iAcknowledgements --- p.iiiTable of Contents --- p.ivList of Tables --- p.viList of Figures --- p.viiChapter Chapter 1 --- Introduction --- p.1Chapter 1.1 --- The Gaussian´ؤ3 Method --- p.1Chapter 1.2 --- "The G2++, a Modified Gaussian-2 Method" --- p.2Chapter 1.3 --- Density Functional Theory (DFT) --- p.2Chapter 1.4 --- Calculation of Thermodynamical Data --- p.3Chapter 1.5 --- Remark on the Location of Equilibrium and Transition Structures --- p.3Chapter 1.6 --- Natural Bond Orbital (NBO) Analysis --- p.3Chapter 1.7 --- Scope of the Thesis --- p.4Chapter 1.8 --- References --- p.4Chapter Chapter 2 --- Structures and Energetics of C3H6S+´Ø Isomers: A Gaussian-3 ab initio Study --- p.6Chapter 2.1 --- Introduction --- p.7Chapter 2.2 --- Methods of Calculation --- p.8Chapter 2.3 --- Results and Discussion --- p.8Chapter 2.4 --- Conclusion --- p.21Chapter 2.5 --- Publication Note --- p.21Chapter 2.6 --- References --- p.22Chapter Chapter 3 --- A Gaussian-3 Study of the C3H6S Isomers and the Dissociation Channels of Diradical ´ØCH2CH2SCH2´Ø and Its Radical Cation ´ØCH2CH2SCH2+ --- p.24Chapter 3.1 --- Introduction --- p.24Chapter 3.2 --- Methods of Calculation --- p.25Chapter 3.3 --- Results and Discussion --- p.26Chapter 3.3.1 --- Structures and Energetics of C3H6S Isomers --- p.26Chapter 3.3.2 --- Dissociation Channels of ´ØCH2CH2SCH2´Ø and ´ØCH2CH2SCH2+ --- p.34Chapter 3.4 --- Conclusion --- p.40Chapter 3.5 --- Publication Note --- p.41Chapter 3.6 --- References --- p.41Chapter Chapter 4 --- Computational Study on the Electrocyclic Reactions of [16]Annulene --- p.43Chapter 4.1 --- Introduction --- p.43Chapter 4.2 --- Methods of Calculation --- p.45Chapter 4.3 --- Results and Discussion --- p.45Chapter 4.3.1 --- Reaction (1) --- p.49Chapter 4.3.2 --- Reaction (2) --- p.50Chapter 4.3.3 --- Reaction (3) --- p.52Chapter 4.3.4 --- Overall Reaction --- p.53Chapter 4.4 --- Conclusion --- p.54Chapter 4.5 --- Publication Note --- p.55Chapter 4.6 --- References --- p.55Chapter Chapter 5 --- Computational Study on the Structures and Stabilities of Some Hypothetical Silicon Nanotubes --- p.57Chapter 5.1 --- Introduction --- p.57Chapter 5.2 --- Model Design and Methods of Calculation --- p.59Chapter 5.3 --- Results and Discussion --- p.59Chapter 5.3.1 --- "Armchair (n,n) SiNTs" --- p.60Chapter 5.3.2 --- "Zigzag (n,0) SiNTs" --- p.61Chapter 5.3.3 --- "Chiral (n,m) SiNTs" --- p.65Chapter 5.3.4 --- Stabilities of SiNTs at Elevated Temperature --- p.69Chapter 5.4 --- Conclusion --- p.70Chapter 5.5 --- References --- p.71Chapter Chapter 6 --- Conclusion --- p.73Appendix A --- p.74Appendix B --- p.76Appendix C --- p.7