国外化学经典教材系列（影印版）·计算化学：分子和量子力学理论及应用导论（原著第2版）

图书标准信息

• 作者 [加]里沃斯（Errol G.Lewars） 著
• 出版社 科学出版社
• 出版时间 2012-01
• 版次 2
• ISBN 9787030332998
• 定价 150.00元
• 装帧 平装
• 开本 16开
• 纸张 胶版纸
• 页数 664页
• 正文语种 英语

【内容简介】

重要的概念（例如，分子力学，从头计算、半经验及密度泛函理论）都辅以其扼要的历史背景和顶尖科。学家的人物介绍。计算化学基础理论构架的阐述都配以清晰的计算实例。2003年第1版以来直到2009年底的学科重要进展，都已纳入本版中。增加了第1版未涉及的内容，例如，溶剂化效应，如何做CASSCF计算，过渡元素等。每章章末附有习题，用于测试读者的理解程度。至于较难的习题，其中有些没有直接明确解的，可到书末寻找答案。附有大量参考文献，可以帮助读者核查所有关键论点的基础，启发深入思考。使得《国外化学经典教材系列（影印版）·计算化学：分子和量子力学理论及应用导论（原著第2版）》不仅是教科书，还是一部极具参考价值的科学著作。
《国外化学经典教材系列（影印版）·计算化学：分子和量子力学理论及应用导论（原著第2版）》特别适合计算化学和理论化学专业的高年级本科生和研究生、科研院所和企业从事计算化学相关领域的专业人员，同时也可用于自学和指导用书。

【目录】

1.AnOutlineofWhatComputationalChemistryIsAllAbout
1.1WhatYouCanDowithComputationalChemistry,
1.2TheToolsofComputationalChemistry
1.3PuttingItAllTogether
1.4ThePlulosophyofComputationalChemistry
1.5Summary
References
EasierQuestions
HarderQuestions

2.TheConceptofthePotentialEnergySurface
2.1Perspective
2.2StationaryPoints
2.3TheBorn-OppenheimerApproximation
2.4GeometryOptimization
2.5StationaryPointsandNormal-ModeVibrations-ZeroPointEnergy
2.6Symmetry
2.7Summary
References
EasierQuestions
HarderQuestions

3.MolecularMecbanics
3.1Perspective
3.2TheBasicPrinciplesofMolecularMechanics
3.2.1DevelopingaForcefield
3.2.2ParameterizingaForcefield
3.2.3ACalculationUsingOurForcefield
3.3ExamplesoftheUseofMolecularMechanics
3.31ToObtainReasonableInputGeometriesforLengthier（AbInitio,SemiempiricalorDensityFunctional）KindsofCalculations
3.3.2ToObtainGoodGeometries（andPerhapsEnergies）forSmall-toMedium-SizedMolecules
3.3.3ToCalculatetheGeometriesandEnergiesofVeryLargeMolecules,UsuallyPolymericBiomolecules（ProteinsandNucleicAcids）
3.3.4ToGeneratethePotentialEnergyFunctionUnderWhichMoleculesMove,forMolecularDynamicsorMonteCarloCalculations
3.3.5Asa（UsuallyQuick）GuidetotheFeasibilityof,orLikelyOutcomeof,ReactionsinOrganicSynthesis
3.4GeometriesCalculatedbyMM
3.5FrequenciesandVibrationalSpectraCalculatedbyMM
3.6StrengthsandWeaknessesofMolecularMechanics
3.61Strengths
3.62Weaknesses
3.7Summary
References
EasierQuestions
HarderQuestions

4IntroductiontoQuantumMechanicsinComputationalChemistry
4.1Perspective
4.2TheDevelopmentofQuantumMechanicsTheSchrodingerEquation,
4.2.1TheOriginsofQuantumTheory:BlackbodyRadiationandthePhotoelectricEffect
4.2.2Radioactivity
4.2.3Relativity
4.2.4TheNuclearAtom
4.2.5TheBohrAtomN
4.2.6TheWaveMechanicalAtomandtheSchrodingerEquation
4.3TheApplicationoftheSchrodingerEquationtoChemistrybyHuckel
4.3.1Introduction
4.3.2Hybridization
4.3.3MatricesandDeterminants
4.3.4TheSimpleHuckelMethod-Theory
4.3.5TheSimpleHuckelMethod-Applications
4.3.6StrengthsandWeaknessesoftheSimpleHuckelMethod
4.3.7TheDeterminantMethodofCalculatingtheHuckelc'sandEnergyLevels
4.4TheExtendedHuckelMethod
4.4.1Theory
4.4.2AnIllustrationoftheEHM:thePtotonatedHeliumMolecule
4.4.3TheExtendedHuckelMethod-Applications
4.4.4StrengthsandWeaknessesoftheExtendedHuckelMethod
4.5.Summary
References
EasierQuestions
HarderQuestions

5AbinitioCalculations,N
5.1PerspectiveNN
5.2TheBasicPtinciplesoftheAbinitioMethod
5.2.1Preliminaries
5.2.2TheHartreeSCFMethod
5.2.3TheHartree-FockEquations
5.3BasisSets
5.3.1Introduction
5.3.2GaussianFunctions;BasisSetPreliminaries;DirectSCF
5.3.3TypesofBasisSetsandTheirUses
5.4Post-Hartree-FockCalculations:ElectronCorrelation
5.4.1ElectronCorrelation
5.4.2TheMOller-PlessetApproachtoElectronCorrelation
5.4.3TheConfigurationInteractionApproachToElectronCorrelation-TheCoupledClusterMethod
5.5ApplicationsoftheAbinitioMethod
5.5.1Geometries
5.5.2Energies
5.5.3FrequenciesandVibrationalSpectra
5.5.4PropertiesArisingfromElectronDistribution:DipoleMoments,Charges,BondOrders,ElectrostaticPotentials,
Atoms-in-Molecules（AIM）
5.5.5MiscellaneousProperties-UVandNMRSpectra,IonizationEnergies,andElectronAffinities
5.5.6Visualhation
5.6StrengthsandWeaknessesofAbinitioCalculations
5.6.1Strengths
5.6.2Weaknesses
5.7Summary
ReferencesN
EasierQuestions
HarderQuestions
……
6SemiempiricalCalculations
7DensityFunctionalCalculations
8Some"Special"Topics:Solvation,SingletDiradicals,ANoteonHeavyAtomsandTransitionMetals
9SelectedLiteratureHighlights,Books,Websites,SoftwareandHardware
Answers
Index