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[资源] 《Essentials of Computational Chemistry: Theories and Models》

Essentials of Computational Chemistry: Theories and Models
Publisher: John Wiley & Sons | Pages: 618 | 2004-11-15 | ISBN 0470091827 | PDF | 5 MB

http://rapidshare.com/files/1574 ... ional_Chemistry.pdf
http://depositfiles.com/en/files/h33ooeufx

内容
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

[ Last edited by zzgyb on 2008-10-28 at 09:01 ]

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