Introduction to Computational Chemistry

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.

Frank Jensen obtained his Ph.D. from UCLA in 1987 with Professors C. S. Foote and K. N. Houk, and is currently an Associate Professor in the Department of Chemistry, SDU, Odense, Denmark. He has published over 80 papers and art6icles, and has made contributions to the widely used program package GAMESS.

Autorentext
Frank Jensen obtained his Ph.D. from UCLA in 1987 with Professors C. S. Foote and K. N. Houk, and is currently an Associate Professor in the Department of Chemistry, SDU, Odense, Denmark. He has published over 80 papers and art6icles, and has made contributions to the widely used program package GAMESS.

Klappentext
Introduction to Computational Chemistry, Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to sophisticated quantum models. Although the main focus is on molecular structures and energetics, subjects such as molecular properties, dynamic aspects, relative methods and qualitative models are also covered. No prior knowledge of concepts specific to computational chemistry ids required, although some understanding of introductory quantum mechanics and elementary mathematics is assumed. Thoroughly updated and revised, with many chapters expanded or restructured, this second edition features updated methodologies and references as well as an overview for each chapter.

• coverage from first principles through to latest advances
• self-contained chapters
• basic introduction to both the theory and practical aspects of this rapidly evolving and dynamic area
• website for additional information
  Suitable for students and researchers entering the field of computational chemistry.

Inhalt
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.