Advances in Quantum Chemistry (eBook)

Bozzano G Luisa (Herausgeber)

eBook Download: PDF

1992 | 1. Auflage
297 Seiten
Elsevier Science (Verlag)
978-0-08-058249-8 (ISBN)

Infos

ADVANCES IN QUANTUM CHEMISTRY VOL 24 Z

Inhalt

Front Cover 1
Advances in Quantum Chemistry, Volume 24 4
Copyright Page 5
Contents 6
Contributors 8
Preface 10
Chapter 1. Introduction to Group Theory for Non-Rigid Molecules 12
1. Introduction 16
2. The Non-Rigid Group Theories 18
3. Non-Rigid Molecule Groups for Systems with One, Two, and Three Degrees of Freedom 29
4. Non-Rigid Molecule Groups for C3v Rotor Molecules 38
5. Comparison between the Longuet-Higgins’, Altmann’s, and Non-Rigid Groups 45
6. Further Comparisons 51
7. Local Non-Rigid Groups: The Local Hamiltonian Operator 55
8. Local Non-Rigid Group for C3v Rotor Molecules 62
9. Restricted and Local Non-Rigid Groups 65
10. Applications 69
11. Concluding Remarks 83
Acknowledgments 84
References 85
Chapter 2. Some Studies of the General Hartree-Fock Method 90
1. History of the General Hartree-Fock Method 90
2. The General Hartree-Fock Equations Separation of Space and Spin
3. AppIications of the General Hartree-Fock Theory to Some Atoms and the BH Molecule 105
4. A Study of the Hessians in the Hartree-Fock Scheme 114
5. Concluding Remarks 119
References 122
Chapter 3. Many Center AO Integral Evaluation Using Cartesian Exponential Type Orbitals (CETO'S)1 126
1. Introduction: Brief Historical Background, General Intentions, and Method 128
2. Exponential Type Orbitals 134
3. Practical Details on CETO Products 146
4. Two Center Expnssion of a CETO Function product 176
5. Expansion of the Product of Two Exponential Functions Centered at A and B 185
6. Integrals over One-Electron Operators 201
7. Integrals over Two-Electron Operators 218
8. Conclusions and Prospects of Future 240
Acknowledgments 242
References 242
Chapter 4. Equivalence of Mathematical Objects of Interest in Chemistry and Physics 250
1. Abstract 250
2. Introduction 251
3. Equivalent Alternative Models 263
4. Applications 291
5. Notes 298
References 298
Index 302

Produkt-Details

• Erscheint lt. Verlag: 13.10.1992
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Quantenphysik
• Themenwelt: Technik
• ISBN-10: 0-08-058249-4 / 0080582494
• ISBN-13: 978-0-08-058249-8 / 9780080582498