计算化学-分子和量子力学理论及应用导论(第2版)

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3.Molecular Mecbanics
3.1 ersective
3.2 The Basic rinciles of Molecular Mechanics
3.2.1 Develoing a Forcefield
3.2.2 arameterizing a Forcefield
3.2.3 A Calculation Using Our Forcefield
3.3 Examles of the Use of Molecular Mechanics
3.31 To Obtain Reasonable Inut Geometries for Lengthier(Ab Initio,Semiemirical or Density Functional) Kinds of Calculations
3.3.2 To Obtain Good Geometries (and erhas Energies)for Small- toMedium-Sized Molecules
3.3.3 To Calculate the Geometries and Energies of Very LargeMolecules, Usually olymeric Biomolecules (roteins andNucleicAcids)
3.3.4 To Generate the otential Energy Function Under WhichMolecules Move, for Molecular Dynamics or Monte CarloCalculations
3.3.5 As a (Usually Quick) Gu ide to the Feasibility of, or LikelyOutcome of, Reactions in Organic Synthesis
3.4 Geometries Calculated by MM
3.5 Frequencies and Vibrational Sectra Calculated by MM
3.6 Strengths and Weaknesses of Molecular Mechanics
3.61 Strengths
3.62 Weaknesses
3.7 Summary
References
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4 Introduction to Quantum Mechanics in ComutationalChemistry
4.1 ersective
4.2 The Develoment of Quantum Mechanics The Schrodinger Equation,
4.2.1 The Origins of Quantum Theory: Blackbody Radiation and thehotoelectric Effect
4.2.2 Radioactivity
4.2.3 Relativity
4.2.4 The Nuclear Atom
4.2.5 The Bohr Atom N
4.2.6 The Wave Mechanical Atom and the Schrodinger Equation
4.3 The Alication of the Schrodinger Equation to Chemistry byHuckel
4.3.1 Introduction
4.3.2 Hybridization
4.3.3 Matrices and Determinants
4.3.4 The Simle Huckel Method - Theory
4.3.5 The Simle Huckel Method - Alications
4.3.6 Strengths and Weaknesses of the Simle Huckel Method
4.3.7 The Determinant Method of Calculating the Huckel c’s andEnergy Levels
4.4 The Extended Huckel Method
4.4.1 Theory
4.4.2 An Illustration of the EHM: the totonated HeliumMolecule
4.4.3 The Extended Huckel Method - Alications
4.4.4 Strengths and Weaknesses of the Extended Huckel Method
4.5. Summary
References
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5 Ab initio Calculations,N
5.1 ersective N N
5.2 The Basic tinciles of the Ab initio Method
5.2.1 reliminaries
5.2.2 The Hartree SCF Method
5.2.3 The Hartree-Fock Equations
5.3 Basis Sets
5.3.1 Introduction
5.3.2 Gaussian Functions; Basis Set reliminaries; Direct SCF
5.3.3 Tyes of Basis Sets and Their Uses
5.4 ost-Hartree-Fock Calculations: Electron Correlation
5.4.1 Electron Correlation
5.4.2 The MOller-lesset Aroach to Electron Correlation
5.4.3 The Configuration Interaction Aroach To ElectronCorrelation - The Couled Cluster Method
5.5 Alications of the Ab initio Method
5.5.1 Geometries
5.5.2 Energies
5.5.3 Frequencies and Vibrational Sectra
5.5.4 roerties Arising from Electron Distribution: DioleMoments, Charges, Bond Orders, Electrostatic otentials,
Atoms-in-Molecules (AIM)
5.5.5 Miscellaneous roerties - UV and NMR Sectra, IonizationEnergies, and Electron Affinities
5.5.6 Visualhation
5.6 Strengths and Weaknesses of Ab initio Calculations
5.6.1 Strengths
5.6.2 Weaknesses
5.7 Summary
References N
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6 Semiemirical Calculations
7 Density Functional Calculations
8 Some “Secial“ Toics: Solvation, Singlet Diradicals, A Note onHeavy Atoms and Transition Metals
9 Selected Literature Highlights, Books, Websites, Software andHardware
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Index