Ab initio molecular dynamics study of the solvation effect on chlorine hydrolysis and its reverse reaction.

Siu Chi-kit.Thesis (M.Phil.)--Chinese University of Hong Kong, 1999.Includes bibliographical references (leaves 48-52).Abstracts in English and Chinese.TITLE PAGE --- p.iTHESIS COMMITTEE --- p.iiABSTRACT (ENGLISH) --- p.iii(CHINESE) --- p.ivACKNOWLEDGEMENTS --- p.vTABLE OF CONTENTS --- p.viLIST OF TABLES --- p.viiiLIST OF FIGURES --- p.ixChapter CHAPTER 1 --- Introduction --- p.1Chapter Section 1.1 --- Introduction --- p.1Chapter Section 1.2 --- Reaction of Chlorine Hydrolysis and Its Reverse Reaction --- p.2Chapter 1.2.1 --- Reaction in the Gas Phase --- p.2Chapter 1.2.2 --- Reaction in Aqueous Solution --- p.4Chapter 1.2.3 --- Reaction on Ice Surface --- p.5Chapter Section 1.3 --- Computational Method --- p.6Chapter Section 1.4 --- Study of Chemical Reaction by Constraint Molecular Dynamics --- p.8Chapter 1.4.1 --- Constraint Molecular Dynamics --- p.8Chapter 1.4.2 --- RATTLE Constraint Dynamics --- p.9Chapter 1.4.3 --- Free Energy of Chemical Reaction --- p.10Chapter 1.4.4 --- Radial Distribution Function --- p.11Chapter CHAPTER 2 --- "Ab initio Molecular Dynamics Study of the Reaction Between HC1 and HOC1 in Gas Phase, in Aqueous Solution and on Ice Surface" --- p.12Chapter Section 2.1 --- Structure of the Isolated Molecules --- p.13Chapter Section 2.2 --- Chlorine Hydrolysis in Aqueous Solution --- p.17Chapter 2.2.1 --- Model --- p.17Chapter 2.2.2 --- Results and Discussion --- p.18Chapter 2.2.3 --- Conclusion --- p.31Chapter Section 2.3 --- Heterogeneous Reaction of HC1 and HOC1 on Ice Surface --- p.32Chapter 2.3.1 --- Model --- p.32Chapter 2.3.2 --- Results and Discussion --- p.36Chapter 2.3.3 --- Conclusion --- p.45Chapter Section 2.4 --- "Comparison of the Reaction between HC1 and HOC1 in Gas Phase, in Aqueous Solution and on Ice Surface" --- p.46REFERENCES --- p.4