Introduction to Computational Chemistry

Introduction to Computational Chemistry Frank Jensen Odense University, Denmark Computational chemistry is a rapidly emerging and developing area, combining theoretical models with computers to investigate a variety of chemical phenomena. Increasingly applied throughout chemistry, computational methods are becoming an integral part of modern chemical research. Introduction to Computational Chemistry 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, dynamical aspects, relativistic methods and qualitative models are also covered. Introduction to Computational Chemistry features: Coverage from first principles through to the latest advances. Relatively self-contained chapters, allowing for flexibility in the order in which they can be read. A web site containing additional information. Suitable for students and researchers entering the field of computational chemistry, it is also an essential reference for procedures commonly cited in computational chemistry literature. No prior knowledge of concepts specific to computational chemistry is necessary, although some understanding of introductory quantum mechanics and elementary mathematics is assumed.

ISBN 0471984256   Pages 446 ISBN13 9780471984252 (What's this?)   Volumes 1 Publisher John Wiley and Sons Ltd   Weight (grammes) 850 Imprint John Wiley & Sons Ltd   Published in Chichester Format Paperback   Height (mm) 248 Publication date 25 Sep 1998   Width (mm) 189 Library of Congress QD455.3.E4   Spine width (mm) 25 DEWEY 540.285   Academic level Undergraduate DEWEY edition DC21

		Preface
1		Introduction		1
2		Force Field Methods		6
3		Electronic Structure Methods		53
4		Electron Correlation Methods		98
5		Basis Sets		150
6		Density Functional Theory		177
7		Valence Bond Methods		195
8		Relativistic Methods		204
9		Wave Function Analysis		217
10		Molecular Properties		235
11		Illustrating the Concepts		264
12		Transition State Theory and Statistical Mechanics		296
13		Change of Coordinate System		309
14		Optimization Techniques		316
15		Qualitative Theories		347
16		Simulations, Time-dependent Methods and Solvation Models		372
17		Concluding Remarks		400
		Appendix A		402
App. B		The Variational Principle		407
App. B		The Hohenberg-Kohn Theorems		408
App. B		The Adiabatic Connection Formula		409
App. B		Reference		410
App. C		First and Second Quantization		411
App. C		Reference		412
App. D		Atomic Units		413
App. E		Z-Matrix Construction		414
		Index		422

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