计算化学-分子和量子力学理论及应用导论

出版时间:2018-02-01  出版社:科学出版社  作者:[加] 里沃斯(Lewars,Errol,G.)  ISBN:9787030332998  页码:680
计算化学-分子和量子力学理论及应用导论

内容简介

2003年第1版以来直到2009年底的重要进展,都已纳入本书新版中。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**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。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。使得本书不仅是教科书,还是一部极具参考价值的科学著作。本书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 An Outline of What Computational Chemistry Is All About
1.1 What You Can Do with Computational Chemistry,
1.2 The Tools of Computational Chemistry
1.3 Putting It All Together
1.4 The Plulosophy of Computational Chemistry
1.5 Summary
References
Easier Questions
Harder Questions

2 The Concept of the Potential Energy Surface
2.1 Perspective
2.2 Stationary Points
2.3 The Born-Oppenheimer Approximation
2.4 Geometry Optimization
2.5 Stationary Points and Normal-Mode Vibrations-Zero Point Energy
2.6 Symmetry
2.7 Summary
References
Easier Questions
Harder Questions

3 Molecular Mecbanics
3.1 Perspective
3.2 The Basic Principles of Molecular Mechanics
3.2.1 Developing a Forcefield
3.2.2 Parameterizing a Forcefield
3.2.3 A Calculation Using Our Forcefield
3.3 Examples of the Use of Molecular Mechanics
3.3.1 To Obtain Reasonable Input Geometries for Lengthier(Ab Initio, Semiempirical or Density Functional) Kinds of
Calculations
3.3.2 To Obtain Good Geometries (and Perhaps Energies)for Small- to Medium-Sized Molecules
3.3.3 To Calculate the Geometries and Energies of Very Large Molecules, Usually Polymeric Biomolecules (Proteins
and Nucleic Acids)
3.3.4 To Generate the Potential Energy Function Under Which Molecules Move, for Molecular Dynamics or Monte Carlo
alculations
3.3.5 As a (Usually Quick) Gu ide to the Feasibility of, or Likely Outcome of, Reactions in Organic Synthesis
3.4 Geometries Calculated by MM
3.5 Frequencies and Vibrational Spectra Calculated by MM
3.6 Strengths and Weaknesses of Molecular Mechanics
3.6.1 Strengths
3.6.2 Weaknesses
3.7 Summary
References
Easier Questions
Harder Questions

4 Introduction to Quantum Mechanics in Computational Chemistry
4.1 Perspective
4.2 The Development of Quantum Mechanics The Schrodinger Equation ,
4.2.1 The Origins of Quantum Theory: Blackbody Radiation and the Photoelectric 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 Application of the Schrodinger Equation to Chemistry by Huckel
4.3.1 Introduction
4.3.2 Hybridization
4.3.3 Matrices and Determinants
4.3.4 The Simple Huckel Method-Theory
4.3.5 The Simple Huckel Method-Applications
4.3.6 Strengths and Weaknesses of the Simple Huckel Method
4.3.7 The Determinant Method of Calculating the Huckel c's and Energy Levels
4.4 The Extended Huckel Method
4.4.1 Theory
4.4.2 An Illustration of the EHM: the Ptotonated Helium Molecule
4.4.3 The Extended Huckel Method-Applications
4.4.4 Strengths and Weaknesses of the Extended Huckel Method
4.5.Summary
References
Easier Questions
Harder Questions

5 Ab initio Calculations,N
5.1 Perspective N N
5.2 The Basic Ptinciples of the Ab initio Method
5.2.1 Preliminaries
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 Preliminaries; Direct SCF
5.3.3 Types of Basis Sets and Their Uses
5.4 Post-Hartree-Fock Calculations: Electron Correlation
5.4.1 Electron Correlation
5.4.2 The Moller-Plesset Approach to Electron Correlation
5.4.3 The Configuration Interaction Approach To Electron Correlation-The Coupled Cluster Method
5.5 Applications of the Ab initio Method
5.5.1 Geometries
5.5.2 Energies
5.5.3 Frequencies and Vibrational Spectra
5.5.4 Properties Arising from Electron Distribution: Dipole Moments, Charges, Bond Orders, Electrostatic Potentials,
Atoms-in-Molecules (AIM)
5.5.5 Miscellaneous Properties-UV and NMR Spectra, Ionization Energies, 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
Easier Questions
Harder Questions

6 Semiempirical Calculations
6.1 Perspective
6.2 The Basic Principles of SCF Semiempirical Methods
6.2.1 Preliminaries
6.2.2 The Pariser-Parr-Pople (PPP) Method
6.2.3 The Complete Neglect of Differential Overlap (CNDO) Method
6.2.4 The Intermediate Neglect of Differential Overlap (INDO) Method
6.2.5 The Neglect of Diatomic Differential Overlap (NDDO) Methods
6.3 Applications of Semiempirical Methods
6.3.1 Geometries
6.3.2 Energies
6.3.3 Frequencies and Vibrational Spectra
6.3.4 Properties Arising from Electron Distribution: Dipole Moments, Charges, Bond Orders
6.3.5 Miscellaneous Properties-UV Spectra, Ionization Energies and Electron Affinities
6.3.6 Visualization
6.3.7 Some General Remarks
6.4 Strengths and Weaknesses of Semiempirical Methods
6.4.1 Strengths
6.4.2 Weaknesses
6.5 Summary
References
Easier Questions
Harder Questions

7 Density Functional Calculations
7.1 Perspective
7.2 The Basic Principles of Density Functional Theory
7.2.1 Preliminaries
7.2.2 Forerunners to Current DFT Methods
7.2.3 Current DFT Methods: The Kohn-Sham Approach
7.3 Applications of Density Functional Theory
7.3.1 Geometries
7.3.2 Energies
7.3.3 Frequencies and Vibrational Spectra
7.3.4 Properties Arising from Electron Distribution-Dipole Moments, Charges, Bond Orders, Atoms-in-Molecules
7.3.5 Miscellaneous Properties-UV and NMR Spectra, Ionization Energies and Electron Affinities, Electronegativity,
Hardness, Softness and the Fukui Function
7.3.6 Visualization
7.4 Strengths and Weaknesses of DFT
7.4.1 Strengths
7.4.2 Weaknesses
7.5 Summary
References
Easier Questions
Harder Questions

8 Some \"Special\" Topics: Solvation, Singlet Diradicals, A Note on Heavy Atoms and Transition Metals
8.1 Solvation
8.1.1 Perspective
8.1.2 Ways of Treating Solvation
8.2 Singlet Diradicals
8.2.1 Perspective
8.2.2 Problems with Singlet Diradicals and Model Chemistries
8.2.3 (1) Singlet Diradicals: Beyond Model Chemistries.
(2) Complete Active Space Calculations (CAS)
8.3 A Note on Heavy Atoms and Transition Metals
8.3.1 Perspective
8.3.2 Heavy Atoms and Relativistic Corrections
8.3.3 Some Heavy Atom Calculations
8.3.4 Transition Metals
8.4 Summary
References
Solvation
Easier Questions
Harder Questions
Singlet Diradicals
Easier Questions
Harder Questions
Heavy Atoms and Transition Metals
Easier Questions
Harder Questions

9 Selected Literature Highlights, Books, Websites, Software and Hardware
9.1 From the Literature
9.1.1 Molecules
9.1.2 Mechanisms
9.1.3 Concepts
9.2 To the Literature
9.2.1 Books
9.2.2 Websites for Computational Chemistry in General
9.3 Software and Hardware
9.3.1 Software
9.3.2 Hardware
9.3.3 Postscript
References
Answers
Index
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