Essentials of Computational Chemistry

Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

ISBN	0470091827	Pages	618
ISBN13	9780470091821 (What's this?)	Volumes	1
Publisher	John Wiley and Sons Ltd	Weight (grammes)	1056
Imprint	John Wiley & Sons Ltd	Published in	Chichester
Format	Paperback	Previous ISBN	9780471485520
Publication date	24 Sep 2004	Height (mm)	243
Library of Congress	QD455.3.E4	Width (mm)	168
DEWEY	542.85	Spine width (mm)	34
DEWEY edition	DC22	Academic level	Professional / Scholarly

1	What are theory, computation, and modeling?	1
2	Molecular mechanics	17
3	Simulations of molecular ensembles	69
4	Foundations of molecular orbital theory	105
5	Semiempirical implementations of molecular orbital theory	131
6	Ab Initio implementations of Hartree-Fock molecular orbital theory	165
7	Including electron correlation in molecular orbital theory	203
8	Density functional theory	249
9	Charge distribution and spectroscopic properties	305
10	Thermodynamic properties	355
11	Implicit models for condensed phases	385
12	Explicit models for condensed phases	429
13	Hybrid quantal/classical models	457
14	Excited electronic states	487
15	Adiabatic reaction dynamics	519
App. A	Acronym glossary	549
App. B	Symmetry and group theory	557
App. C	Spin algebra	565
App. D	Orbital localization	575

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