計算化學(xué)

內(nèi)容概要

　　重要的概念（例如，分子力學(xué)，從頭計算、半經(jīng)驗及密度泛函理論）都輔以其扼要的歷史背景和頂尖科。學(xué)家的人物介紹。計算化學(xué)基礎(chǔ)理論構(gòu)架的闡述都配以清晰的計算實(shí)例。2003年第1版以來直到2009年底的學(xué)科重要進(jìn)展，都已納入本版中。增加了第1版未涉及的內(nèi)容，例如，溶劑化效應(yīng)，如何做CASSCF計算，過渡元素等。每章章末附有習(xí)題，用于測試讀者的理解程度。至于較難的習(xí)題，其中有些沒有直接明確解的，可到書末尋找答案。附有大量參考文獻(xiàn)，可以幫助讀者核查所有關(guān)鍵論點(diǎn)的基礎(chǔ)，啟發(fā)深入思考。使得《計算化學(xué):分子和量子力學(xué)理論及應(yīng)用導(dǎo)論(原著第2版)》不僅是教科書，還是一部極具參考價值的科學(xué)著作。
　　《計算化學(xué):分子和量子力學(xué)理論及應(yīng)用導(dǎo)論(原著第2版)》特別適合計算化學(xué)和理論化學(xué)專業(yè)的高年級本科生和研究生、科研院所和企業(yè)從事計算化學(xué)相關(guān)領(lǐng)域的專業(yè)人員，同時也可用于自學(xué)和指導(dǎo)用書。

作者簡介

作者：(加拿大)里沃斯(Errol G.Lewars)

書籍目錄

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
3.31 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 andNucleic
Acids)
3.3.4 To Generate the Potential Energy Function Under Which
Molecules Move, for Molecular Dynamics or Monte Carlo
Calculations
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
3.61 Strengths
3.62 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
7 Density Functional Calculations
8 Some "Special" Topics: Solvation, Singlet Diradicals, A Note on
Heavy Atoms and Transition Metals
9 Selected Literature Highlights, Books, Websites, Software and
Hardware
Answers
Index

章節(jié)摘錄

版權(quán)頁：插圖：Molecular mechanics is based on a model of a molecule as a collection of balls  （atoms） held together by springs （bonds）. If we know the normal spring lengths and the angles between them, and how much energy it takes to stretch and bend the springs, we can calculate the energy of a given collection of balls and springs, i.e. of a given molecule; changing the geometry until the lowest energy is found  enables us to do a geometry optimization, i.e. to calculate a geometry for the  molecule. Molecular mechanics is fast: a fairly large molecule like a steroid （e.g.cholesterol, C27H460） can be optimized in seconds on a good personal computer.Ab Initio calculations （ab initio, Latin: "from the start", i.e. from first princi- ples"） are based on the Schrodinger equation. rfliis is one of the fundamental equations of modem physics and describes, among other trungs, how the eectrons  in a molecule behave. The ab initio method solves the Schrodinger equation for a molecule and gives us an energy and wavefunction. The wavefunction is a mathe matical function that can be used to calculate the electron distribution （and, in theory at least, anything else about the molecule）. From the electron distribution we can tell things like how polar the molecule is, and which parts ofit are likely to be  attacked by nucleophiles or by electrophiles.

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《計算化學(xué):分子和量子力學(xué)理論及應(yīng)用導(dǎo)論(原著第2版)(英文版)》是由國外化學(xué)經(jīng)典教材系列(影印版)。

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