Wong Shu Yan. / On t.p. "n" is subscript. / Thesis submitted in: January 2003. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2004. / Includes bibliographical references (leaves 112-115). / Abstracts in English and Chinese. / TITLE PAGE --- p.i / THESIS EXAMINATION COMMITTEE --- p.ii / ABSTRACT (ENGLISH) --- p.iii / (CHINESE) --- p.v / ACKNOWLEDGEMENTS --- p.vii / TABLE OF CONTENTS --- p.viii / LIST OF FIGURES --- p.xi / LIST OF TABLES --- p.xiii / Chapter CHAPTER ONE --- Introduction / Chapter 1.1 --- Introduction --- p.1 / Chapter 1.2 --- Solvation of clusters --- p.2 / Chapter 1.3 --- Reaction of a sodium atom with water --- p.3 / Chapter 1.4 --- Reaction of a sodium cation with methanol --- p.8 / Chapter 1.5 --- Computational Method --- p.12 / Chapter 1.5.1 --- Born-Oppenheimer (BO) Approximation --- p.12 / Chapter 1.5.2 --- Self-Consistent Fields (SCF) ´ؤ Hartree-Fock (HF) --- p.14 / Chapter 1.5.2.1 --- Moller-Plesset (MP) Perturbation Theory --- p.15 / Chapter 1.5.2.2 --- Ab Initio Molecular Orbital (MO) Calculation --- p.16 / Chapter 1.5.2.3 --- Basis Set Superposition Errors --- p.17 / Chapter 1.5.3 --- Density Functional Theory (DFT) --- p.18 / Chapter 1.5.3.1 --- Generalized-Gradient Approximation (GGA) --- p.20 / Chapter 1.5.3.2 --- Plane-wave Basis Set --- p.21 / Chapter 1.5.3.3 --- Pseudopotential Approximation --- p.21 / Chapter 1.5.3.4 --- Ab Initio Molecular Dynamics (MD) Calculation --- p.23 / Chapter CHAPTER TWO --- Reaction Mechanism of the Hydrogen Elimination Reaction of Na(H20)n clusters for n = 1 - 6 / Chapter 2.1 --- Introduction --- p.25 / Chapter 2.2 --- Computation details --- p.26 / Chapter 2.3 --- Optimized Structure of Na(H20)n and H.. .Na0H(H20)n-1 --- p.27 / Chapter 2.3.1 --- Solvation structures with n = 1-3 --- p.27 / Chapter 2.3.2 --- Solvation structures with n= 4-6 --- p.34 / Chapter 2.3.3 --- Relative energy of isomers --- p.40 / Chapter 2.3.4 --- Energy barrier of hydrogen elimination reaction --- p.42 / Chapter 2.3.5 --- Natural population analysis --- p.42 / Chapter 2.4 --- "Reaction energy for hydrogen loss in Na(H20)n, n = 1 -6" --- p.46 / Chapter 2.5 --- Ionization potential energy --- p.47 / Chapter 2.6 --- Summary --- p.50 / Chapter CHAPTER THREE --- Reaction Mechanism of the Ether Elimination Reaction of Na+(CH3OH)n cluster ions / Chapter 3.1 --- Introduction --- p.52 / Chapter 3.2 --- Computational details --- p.53 / Chapter 3.3 --- Optimized Structure for Na+(CH3OH)n (n = 1) --- p.55 / Chapter 3.4 --- Optimized Structure forNa+(CH3OH)n (n = 2-5) --- p.59 / Chapter 3.4.1 --- Na+(CH3OH)2 --- p.59 / Chapter 3.4.2 --- Na+(CH3OH)3 --- p.67 / Chapter 3.4.3 --- Na+(CH3OH)n(n = 4 and 5) --- p.75 / Chapter 3.5 --- Mechanism of ether elimination reaction --- p.79 / Chapter 3.6 --- Ab initio molecular dynamics study on Na+(CH3OH)n (n =6 and 8) --- p.85 / Chapter 3.6.1 --- Solvation dynamics for Na+(CH3OH)6 --- p.85 / Chapter 3.6.1.1 --- Dynamical structural for Na+(CH3OH)6 --- p.86 / Chapter 3.6.1.2 --- "Optimized Structures for Na+(CH3OH)n, n =6" --- p.95 / Chapter 3.6.2 --- Solvation dynamics for Na+(CH3OH)8 --- p.98 / Chapter 3.6.2.1 --- Dynamical structural for Na+(CH3OH)8 --- p.99 / Chapter 3.6.2.2 --- "Optimized Structures for Na+(CH3OH)n, n =8" --- p.106 / Chapter 3.7 --- Summary --- p.109 / REFERENCES --- p.112
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_324881 |
| Date | January 2004 |
| Contributors | Wong, Shu Yan., 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, xiv, 115 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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