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《Essentials of Computational Chemistry: Theories and Models》
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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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