Methods in Computational Chemistry

SOMMARIO

1. Relativistic Atomic Structure Calculations.- 1. Methods of Relativistic Atomic Structure Calculation.- 2. Basic Formulas of Relativistic Atomic Structure Theory.- 3. Implementation of the Theory.- 4. Outlook.- References.- 2. Relativistic Molecular Structure Calculations.- 1. Introduction.- 2. Relativistic Molecular Quantum Mechanics.- 3. Relativistic Independent Electron Models.- 4. Electron Correlation.- 5. The Algebraic Approximation.- 6. Conclusions and Future Prospects.- References.- 3. The Relativistic Effective Core Potential Method.- 1. Introduction.- 2. The Effective Core Potential Method.- 3. Relativistic Quantum Mechanics.- 4. The Relativistic Effective Core Potential.- 5. Applications.- 6. Conclusions.- References.- 4. Semiempirical Relativistic Molecular Structure Calculations.- 1. Introduction.- 2. Methods.- 3. Applications.- Appendix A: Where to Find REX Parameters.- Appendix B: The ITEREX 87 Program.- References.- 5. Relativistic Many-Body Perturbation Theory.- 1. Introduction.- 2. Fundamental Problems.- 3. Electron Correlation Methods.- 4. Diagrammatic Many-Body Perturbation Theory.- 5. Relativistic Basis Sets.- 6. A Comparison of Methods.- 7. Basis-Set Studies of Relativistic Many-Body Perturbation Theory.- 8. Summary and Conclusions.- References.- of Previous Volume.- Author Index.

ALTRE INFORMAZIONI

• Condizione: Nuovo
• ISBN: 9781461280446
• Dimensioni: 229 x 152 mm
• Formato: Brossura
• Illustration Notes: XIV, 306 p.
• Pagine Arabe: 306
• Pagine Romane: xiv