Yim Wai-leung. / Thesis (M.Phil.)--Chinese University of Hong Kong, 1999. / Includes bibliographical references (leaves 73-77). / Abstracts in English and Chinese. / THESIS COMMITTEE --- p.ii / ABSTRACT (English version) --- p.iii / ABSTRACT (Chinese version) --- p.v / ACKNOWLEDGEMENTS --- p.vi / TABLE OF CONTENTS --- p.vii / LIST OF FIGURES --- p.ix / LIST OF TABLES --- p.xi / Chapter CHAPTER 1. --- General Introduction / Chapter Section 1.1 --- Introduction --- p.1 / Chapter Section 1.2 --- Electronic Structure Calculation / Chapter 1.2.1 --- Density Functional Theory --- p.2 / Chapter 1.2.2 --- "Exchange, Correlation and the Local Density Approximation" --- p.4 / Chapter 1.2.3 --- Bloch's Theorem and Plane Wave Basis Set --- p.6 / Chapter 1.2.4 --- The Pseudopotential Approximation --- p.10 / Chapter Section 1.3 --- Molecular Dynamics / Chapter 1.3.1 --- Molecular Dynamics --- p.12 / Chapter 1.3.2 --- Nose Thermostat / Chapter 1.3.2.1 --- Introduction --- p.14 / Chapter 1.3.2.2 --- Feedback Method --- p.15 / Chapter Section 1.4 --- Case Studies / Chapter 1.4.1 --- Thermal properties of small silver clusters --- p.18 / Chapter 1.4.2 --- Thermal decomposition channels of NTO --- p.20 / Chapter CHAPTER 2. --- Ab Initio Molecular Dynamics Study on Agn (n=4-6) / Chapter Section 2.1 --- Introduction --- p.22 / Chapter Section 2.2 --- Computational Method --- p.24 / Chapter Section 2.3 --- Results and Discussion / Chapter 2.3.1 --- Ag2 --- p.26 / Chapter 2.3.2 --- Ag4 --- p.30 / Chapter 2.3.3 --- Ag5 --- p.36 / Chapter 2.3.4 --- Ag6 --- p.45 / Chapter Section 2.4 --- Summary --- p.49 / Chapter CHAPTER 3. --- Ab Initio Molecular Dynamics Study on Thermal Decomposition of NTO / Chapter Section 3.1 --- Introduction --- p.52 / Chapter Section 3.2 --- Computation Details --- p.55 / Chapter Section 3.3 --- Results and Discussion / Chapter 3.3.1 --- Comparison of the Quantum Calculations by VASP and Gaussian98 --- p.56 / Chapter 3.3.2 --- Exploring the Reaction Channels --- p.62 / Chapter 3.3.2.1 --- Hydrogen-transfer Activation --- p.62 / Chapter 3.3.2.2 --- Homolytic Cleavage of C-N02 Bond --- p.63 / Chapter 3.3.2.3 --- Nitro-nitrite Rearrangement --- p.64 / Chapter 3.3.2.4 --- Direct Ring Rupture --- p.64 / Chapter 3.3.3 --- Energetic Consideration --- p.65 / Chapter 3.3.4 --- Activation Barriers --- p.70 / Chapter 3.3.5 --- Summary --- p.72 / REFERENCES --- p.73
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_322669 |
| Date | January 1999 |
| Contributors | Yim, Wai-leung., 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, xi, 77 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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