Zhang Liang = 乙烯溴在異丁基杯(四)芳烴晶體中擴散機理的從頭算研究 / 章良. / Thesis submitted in: August 2004. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2005. / Includes bibliographical references. / Text in English; abstracts in English and Chinese. / Zhang Liang = Yi xi xiu zai yi ding ji bei (si) fang jing jing ti zhong kuo san ji li de cong tou suan yan jiu / Zhang Liang. / TITLE PAGE --- p.i / THESIS COMMUTE --- p.ii / ABSTRACT (English) --- p.iii / ABSTRACT (Chinese) --- p.iv / ACKNOWLEDGMENTS --- p.v / TABLE OF CONTENTS --- p.vi / LIST OF FIGURES --- p.viii / LIST OF TABLES --- p.ix / Chapter CHAPTER 1 --- Introduction / Chapter 1.1 --- Background Information of Calixarenes --- p.1 / Chapter 1.1.1 --- "History, Synthesis and Applications" --- p.1 / Chapter 1.1.2 --- Physical Properties --- p.2 / Chapter 1.1.3 --- Conformation of Calix[4]arenes --- p.3 / Chapter 1.1.4 --- Inclusion and Host-Guest Interactions --- p.4 / Chapter 1.2 --- Computational Theory --- p.8 / Chapter 1.2.1 --- Framework of Self-Consistent Field (SCF) --- p.8 / Chapter 1.2.2 --- Density function theory (DFT) --- p.9 / Chapter 1.3 --- Constrained Optimization Methods --- p.13 / Chapter 1.3.1 --- Introduction --- p.13 / Chapter 1.3.2 --- Augmented Lagrangian Method --- p.14 / Chapter 1.4 --- References --- p.16 / Chapter CHAPTER 2 --- Transformations of TBC4 Crystals / Chapter 2.1 --- Introduction and Experimental Results --- p.19 / Chapter 2.2 --- "II (""ab/ab"") to I (""ab/cd"") Transformation" --- p.21 / Chapter 2.3 --- "I (""ab/cd"") to III (Capsule) Transformation" --- p.25 / Chapter 2.4 --- Torsion of Capsulation --- p.27 / Chapter 2.5 --- References --- p.31 / Chapter CHAPTER 3 --- Diffusion through TBC4 Crystal / Chapter 3.1 --- Experimental Facts --- p.32 / Chapter 3.1.1 --- Kinds of TBC4 Inclusions --- p.32 / Chapter 3.1.2 --- "Inclusions of O2, vinyl bromide, toluene in TBC4" --- p.36 / Chapter 3.2 --- Diffusion of 02 in “ab/cd´ح TBC4 --- p.40 / Chapter 3.3 --- Diffusion of Vinyl Bromide through TBC4 --- p.44 / Chapter 3.3.1 --- "Vinyl bromide diffuses in ""ab/cd"" TBC4" --- p.45 / Chapter 3.3.2 --- Transformation/migration mechanism --- p.47 / Chapter 3.4 --- References --- p.51