Introduction to computational chemistry

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Introduction to computational chemistry / Frank Jensen

版:: 2nd ed
資料種別:: 図書
出版情報:: Chichester, England : John Wiley & Sons, c2007
形態:: xx, 599 p. ; 25 cm
著者名:: Jensen, Frank <DA0750319X>
ISBN:: 9780470011867 [0470011866] (: cloth)
9780470011874 [0470011874] (: pbk)
書誌ID:: BA81380943

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注記:

Includes bibliographical references and index

主題:

Chemistry, Physical and theoretical--Data processing; Chemistry, Physical and theoretical--Mathematics

言語:

英語

目次情報:

Preface to the First Edition

Preface to the Second Edition

Introduction / 1：

Force Field Methods / 2：

Electronic Structure Methods: Independent-Particle Models / 3：

Electron Correlation Methods / 4：

Basis Sets / 5：

Density Functional Methods / 6：

Valence Bond Methods / 7：

Relativistic Methods / 8：

Wave Function Analysis / 9：

Molecular Properties / 10：

Illustrating the Concepts / 11：

Optimization Techniques / 12：

Statistical Mechanics and Transition State Theory / 13：

Simulation Techniques / 14：

Qualitative Theories / 15：

Mathematical Methods / 16：

Statistics and QSAR / 17：

Concluding Remarks / 18：

Notation / Appendix A：

The Variational Principle / Appendix B：

The Hohenberg-Kohn Theorems / B.2：

The Adiabatic Connection Formula / B.3：

Atomic Units / Appendix C：

Z-Matrix Construction / Appendix D：

Index

Preface to the First Edition

Preface to the Second Edition

Introduction / 1：

Force Field Methods / 2：

Electronic Structure Methods: Independent-Particle Models / 3：

Electron Correlation Methods / 4：

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