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

• Other Authors: Lee, Ho-Lam.
• Format: Others
• Language: English; Chinese
• Published: 2003
• Subjects: Chemical systems; Molecular structure; Isomerism; Addition reactions; Annulenes; Nanotubes; Chemistry > Data processing; Chemistry > Mathematics
• Online Access: http://library.cuhk.edu.hk/record=b5896121; http://repository.lib.cuhk.edu.hk/en/item/cuhk-324271

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