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.

ISBN	0470011874	Pages	624
ISBN13	9780470011874 (What's this?)	Volumes	1
Publisher	John Wiley and Sons Ltd	Weight (grammes)	1140
Imprint	Wiley-Blackwell (an imprint of John Wiley & Sons Ltd)	Published in	Chicester
Format	Paperback	Previous ISBN	9780471984252
Publication date	20 Oct 2006	Height (mm)	245
Library of Congress	2006023998	Width (mm)	191
DEWEY	541.0285	Spine width (mm)	33
DEWEY edition	DC22	Academic level	Professional / Scholarly

1	Introduction	1
2	Force field methods	22
3	Electronic structure methods : independent-particle models	80
4	Electron correlation methods	133
5	Basis sets	192
6	Density functional methods	232
7	Valence bond methods	268
8	Relativistic methods	277
9	Wave function analysis	293
10	Molecular properties	315
11	Illustrating the concepts	350
12	Optimization techniques	380
13	Statistical mechanics and transition state theory	421
14	Simulation techniques	445
15	Qualitative theories	487
16	Mathematical methods	514
17	Statistics and QSAR	547
18	Concluding remarks	562

Be the first to write a customer review

Buying options