計算化学入門（第２版） Introduction to Computational Chemistry （2ND）

Jensen, Frank

John Wiley & Sons Inc（2006/12発売）

• 製本 Hardcover:ハードカバー版／ページ数 624 p.
• 言語 ENG
• 商品コード 9780470011867
• DDC分類 541.0285

Full Description

Introduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.

Contents

Preface to the First Edition. Preface to the Second Edition. 1. Introduction. 2 Force Field Methods. 3. Electronic Structure Methods: Independent-Particle Models. 4. Electron Correlation Methods. 5. Basis Sets. 6. Density Functional Methods. 7. Valence Bond Methods. 8. Relativistic Methods. 9. Wave Function Analysis. 10. Molecular Properties. 11. Illustrating the Concepts. 12. Optimization Techniques. 13. Statistical Mechanics and Transition State Theory. 14. Simulation Techniques. 15. Qualitative Theories. 16. Mathematical Methods. 17. Statistics and QSAR. 18. Concluding Remarks. Appendix A. Notation. Appendix B. B.1 The Variational Principle. B.2 The Hohenberg-Kohn Theorems. B.3 The Adiabatic Connection Formula. Appendix C. Atomic Units. Appendix D. Z-Matrix Construction. Index.