مولکول‌های دیاتومیک: نتایج محاسبات اب‌اینیشیو

Diatomic Molecules: Results of Ab Initio Calculations provides the results obtained from quantum-mechanical calculations on the electronic structure of diatomic molecules. This six-chapter text also discusses the related concepts of ab initio calculation methods. This book considers first the primary methods used in the computation of molecular wave functions and of related properties. This topic is followed by discussions on the linear combination of atomic orbital and linear combination of mixed atomic orbital approximations and basis sets; electronic population analysis; spectroscopic transition probabilities; and the nature of chemical bonding. The remaining chapters examine the features of various theories that become prominent when two or more electrons are present, or are important in hydrides or homopolar and heteropolar molecules. This text will be of great value to organic and inorganic chemists and physicists. Content: Front Matter , Page iii Copyright , Page iv PREFACE , Pages ix-x ACKNOWLEDGMENTS , Page xi LIST OF ACRONYMS , Pages xiii-xiv CHAPTER I - INTRODUCTION , Pages 1-23 CHAPTER II - ONE-ELECTRON MOs AS PROTOTYPES , Pages 24-43 CHAPTER III - TWO- TO FOUR-ELECTRON SYSTEMS , Pages 44-68 CHAPTER IV - DIATOMIC HYDRIDES , Pages 69-106 CHAPTER V - HOMOPOLAR DIATOMIC MOLECULES , Pages 107-156 CHAPTER VI - HETEROPOLAR DIATOMIC MOLECULES , Pages 157-191 INDEX , Pages 193-197