Screen LibraryAb initio valence calculations in chemistry /
Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schro dinger equation and the orbital approximation to atomic orbitals; molecular orbital...
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| Main Authors: | |
|---|---|
| Corporate Authors: | |
| Published: |
Butterworths,
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| Publisher Address: | London [England] : |
| Publication Dates: |
1974. ©1974 |
| Literature type: | eBook |
| Language: | English |
| Subjects: | |
| Online Access: |
http://www.sciencedirect.com/science/book/9780408705516 |
| Summary: |
Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schro dinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schro dinge. |
| Carrier Form: | 1 online resource (282 pages) : illustrations |
| Bibliography: | Includes bibliographical references and index. |
| ISBN: |
9781483161211 1483161218 |
| Index Number: | QD462 |
| CLC: | O641.12 |
| Contents: |
Front Cover; Ab Initio Valence Calculations in Chemistry; Copyright Page; PREFACE; ACKNOWLEDGEMENTS; Table of Contents; CHAPTER 1. INTRODUCTION; CHAPTER 2. THE SCHRO DINGER EQUATION; 2.1 NOTATION AND DEFINITIONS; 2.2 THE SCHRO DINGER EQUATION; 2.3 THE PAULI PRINCIPLE; 2.4 CONSTRAINTS ON THE SCHRO DINGER EQUATION; 2.5 PROPERTIES OF THE MOLECULAR WAVE FUNCTION; 2.6 DENSITY FUNCTIONS; 2.7 SOLUTIONS OF THE SCHRODINGER EQUATION; 2.8 ATOMIC UNITS; CHAPTER 3. THE ORBITAL APPROXIMATION; 3.1 THE ORBITAL MODEL; 3.2 THE SCHRO DINGER EQUATION IN AN ORBITAL BASIS. 3.3 electron spin and the imposition of the pauli principle3.4 full statement of the orbital model; 3.5 the variation method; 3.6 use of the variation principle; 3.7 the linear variation method; 3.8 addendum -- the formal content of chapter 3; chapter 4. atomic orbitals; 4.1 the one-configuration model; 4.2 the roothaan-hartree-fock method for atoms; 4.3 the interpretation of the rhf equation; 4.4 the use of non-orthogonal basis functions; 4.5 summary; chapter 5. the molecular orbital and valence bond methods; 5.1 survey of the molecular orbital and valence bond methods. 5.2 the molecular-orbital (mo) method5.3 the valence bond (vb) method; 5.4 the evaluation of vb matrix elements -- the slater/lo wdin rules; chapter 6. practical molecular wave functions; 6.1 further approximations?; 6.2 molecular integral considerations; 6.3 approximate atomic orbitals; 6.4 contraction techniques; 6.5 summary of approximations; 6.6 example -- the beryllium and hydrogen atoms; chapter 7. the general strategy; 7.1 ""systems analysis'; 7.2 computation of molecular integrals; 7.3 the matrix lcao mo equations; 7.4 the diagonalisation of symmetric matrices; 7.5 complications. 7.6 THE VIRTUAL ORBITALSCHAPTER 8. MOLECULAR INTEGRALS -- COMPUTATION AND STORAGE; 8.1 MOLECULAR INTEGRALS; 8.2 NOTATION; 8.3 MOLECULAR INTEGRALS USING AN STO BASIS; 8.4 MOLECULAR INTEGRALS USING A GTF BASIS; 8.5 PHYSICAL INTERPRETATION AND ORDERS OF MAGNITUDE; 8.6 THE COMPUTER STORAGE OF MOLECULAR INTEGRALS -- CONVENTIONS; 8.7 FORMATION OF THE MATRIX G(R); 8.8 THE USE OF AN INTEGRAL FILE IN THE VB METHOD; 8.9 APPLICATION TO BeH2; CHAPTER 9 . ORBITAL TRANSFORMATIONS; 9.1 RECAPITULATION; 9.2 ORBITAL TRANSFORMATIONS AMONG THE AO'S; 9.3 TRANSFORMATIONS AMONG THE MO'S. 9.4 THE RHF EQUATIONS IN A NON-ORTHOGONAL BASIS9.5 TRANSFORMATION INDUCED IN THE ELECTRON REPULSION INTEGRALS; 9.6 ORBITAL TRANSFORMATIONS AND THE VB METHOD; 9.7 ORTHOGONALISATION METHODS; 9.8 COMPOSITE ORTHOGONALISATION METHODS; 9.9 APPLICATION TO BeH2; CHAPTER 10. POPULATION ANALYSIS AND PHYSICAL INTERPRETATION; 10.1 QUALITATIVE AND QUANTITATIVE INFORMATION; 10.2 POPULATION ANALYSIS; 10.3 POPULATION ANALYSIS IN PRACTICE; 10.4 COMPUTATION OF MOLECULAR PROPERTIES; CHAPTER 11. OPEN SHELL SYSTEMS; 11.1 UNPAIRED ELECTRONS; 11.2 DIFFERENT ORBITALS FOR DIFFERENT SPINS* (DODS). |