量子化学 第3版 下载 pdf 百度网盘 epub 免费 2025 电子书 mobi 在线

　　《量子化学(第3版)》在写作风格上是第二版的延续，内容上进行了扩充，更新，讲解上更加详细。结合数学*进展，在概念上达到清晰易懂。和同类型的书相比，这本书的*优点是概念讲述地十分透彻，让读者重新认识各种计算方法的重要性。每章末都有习题，是学习量子化学研究生水平入门书籍，也很适合该专业的老师作为参考书。目次：经典波和时间独立schr?dinger波方程；一些简单系统的量子力学；谐振子；类离子，角动量和刚量转动；多电子原子；量子力学定理和假设；变分法；简单hückel方法和应用；线性变分法的矩阵公式；扩展hückel方法；scf-lcao-mo方法和扩展；时间独立rayleigh-schr?dinger扰动法；群论；定性分子轨道理论；周期系统的分子轨道。

读者对象：物理、化学以及这两专业交叉学科的研究生，教师和科研人员。

preface to the third edition

preface to the second edition

preface to the first edition

1classical waves and the time-independent schrodinger waveequation

  1-1introduction

  1-2waves

  1-3the classical wave equation

  1-4standing waves in a clamped string

  1-5light as an electromagnetic wave

  1-6the photoelectric effect

  1-7the wave nature of matter

  1-8a diffraction experiment with electrons

  1-9schrodinger's time-independent wave equation

  1-10conditions on

  1-11some insight into the schrodinger equation

  1-12summary

  problems

  multiple choice questions

  reference

2quantum mechanics of some simple systems

  2-1the particle in a one-dimensional "box".

  2-2detailed examination of particle-in-a-box solutions

  2-3the particle in a one-dimensional "box" with one finitewall

  2-4the particle in an infinite "box" with a finite centralbarrier

  2-5the free particle in one dimension

  2-6the particle in a ring of constant potential

  2-7the particle in a three-dimensional box: separation ofvariables

  2-8the scattering of particles in one dimension

  2-9summary

  problems

  multiple choice questions

  references

3the one-dimensional harmonic oscillator

  3-1introduction

  2-2some characteristics of the classical one-dimensionalharmonic oscillator

  3-3the quantum-mechanical harmonic oscillator

  3-4solution of the harmonic oscillator schrtdingerequation

  3-5quantum-mechanical average value of the potentialenergy

  3-6vibrations of diatomic molecules

  3-7summary

  problems

  multiple choice questions

  the hydrogenlike ion, angular momentum, and the rigidrotor

4-1the schrodinger equation and the nature of its solutions

  4-2separation of variables

  4-3solution of the and equations

  4-4 atomic units

  4-5angular momentum and spherical harmonics

  4-6 angular momentum and magnetic moment

  4-7angular momentum in molecular rotation--the rigidrotor

  4-8summary

  problems

  multiple choice questions

  references

5many-electron atoms

  5-1the independent electron approximation

  5-2simple products and electron exchange symmetry

  5-3electron spin and the exclusion principle

  5-4slater determinants and the pauli principle

  5-5singlet and triplet states for the ls2s configuration ofhelium

  5-6the self-consistent field, slater-type orbitals, and theaufbau

  principle

  5-7electron angular momentum in atoms

  5-8overview

  problems

  multiple choice questions

  references

6postulates and theorems of quantum mechanics

  6-1 introduction

  6-2 the wavefunction postulate

  6-3 the postulate for constructing operators

  6-4 the time-dependent schrrdinger equation postulate

  6-5 the postulate relating measured values toeigenvalues

  6-6 the postulate for average values

  6-7 hermitian operators

  6-8 proof that eigenvalues of hermitian operators arereal

  6-9 proof that nondegenerate eigenfunctions of a hermitianoperator

  form an orthogonal set

  6-10demonstration that all eigenfunctions of a hermitianoperator may be expressed as an orthonormal set

  6-11proof that commuting operators have simultaneouseigenfunctions

  6-12completeness of eigenfunctions of a hermitianoperator

  6-13the variation principle

  6-14the pauli exclusion principle

  6-15measurement, commutators, and uncertainty

  6-16time-dependent states

  6-17summary

  problems

  multiple choice questions

  references

7the variation method

  7-1 the spirit of the method

  7-2 nonlinear variation: the hydrogen atom

  7-3 nonlinear variation: the helium atom

  7-4 linear variation: the polarizability of the hydrogenatom

  7-5 linear combination of atomic orbitals: the hemolecule-ion

  7-6 molecular orbitals of homonuclear diatomicmolecules

  7-7 basis set choice and the variational wavefunction

  7-8 beyond the orbital approximation

  problems

  multiple choice questions

  references

8the simple hiickel method and applications

  8-1 the importance of symmetry

  8-2 the assumption of ar-π separability

  8-3 the independent π-electron assumption

  8-4 setting up the htickel determinant

  8-5 solving the hmo determinantal equation for orbitalenergies

  8-6 solving for the molecular orbitals

  8-7 the cyclopropenyl system: handling degeneracies

  8-8 charge distributions from hmos

  8-9 some simplifying generalizations

  8-10 hmo calculations on some simple molecules

  8-11summary: the simple hmo method for hydrocarbons

  8-12relation between bond order and bond length

  8-13π-electron densities and electron spin resonancehyperfine splitting constants

  8-14orbital energies and oxidation-reductionpotentials

  8-15orbital energies and ionization energies

  8-16π-electron energy and aromaticity

  8-17extension to heteroatomic molecules

  8-18self-consistent variations of at and/5

  8-19hmo reaction indices

  8-20conclusions

  problems

  multiple choice questions

  references

matrix formulation of the linear variation method

  9-1introduction

  9-2matrices and vectors

  9-3matrix formulation of the linear variation method

  9-4solving the matrix equation

  9-5summary

  problems

  references

10 the extended hiickel method

  10-1the extended htickel method

  10-2mulliken populations

  10-3extended htickel energies and mulliken populations

  10-4extended htickel energies and experimentalenergies

  problems

  references

11 the scf-lcao-mo method and extensions

  11-1ab lnitio calculations

  11-2the molecular hamiltonian

  11-3the form of the wavefunction

  11-4the nature of the basis set

  11-5the lcao-mo-scf equation

  11-6interpretation of the lcao-mo-scf eigenvalues

  11-7the scf total electronic energy

  11-8basis sets

  11-9the hartree-fock limit

  11-10correlation energy

  11-11koopmans' theorem

  11-12configuration interaction

  11-13size consistency and the m011er-plesset and coupledcluster

  treatments of correlation

  11-14multideterminant methods

  11-15density functional theory methods

  11-16examples of ab initio calculations

  11-17approximate scf-mo methods

  problems

  references

12 time-independent rayleigh-schr6dinger perturbation theory

  12-1an introductory example

  12-2formal development of the theory for nondegeneratestates..

  12-3a uniform electrostatic perturbation of an electron in a"wire"

  12-4the ground-state energy to first-order of heliumlikesystems

  12-5perturbation at an atom in the simple htickel momethod

  12-6perturbation theory for a degenerate state

  12-7polarizability of the hydrogen atom in the n = 2states

  12-8degenerate-level perturbation theory by inspection

  12-9interaction between two orbitals: an important chemicalmodel

  12-10connection between time-independent perturbation theoryand

  spectroscopic selection rules

  problems

  multiple choice questions

  references

13 group theory

  13-1introduction

  13-2an elementary example

  13-3symmetry point groups

  13-4the concept of class

  13-5symmetry elements and their notation

  13-6identifying the point group of a molecule

  13-7representations for groups

  13-8generating representations from basis functions

  13-9labels for representations

  13-10some connections between the representation table andmolecul orbitals

  13-11representations for cyclic and related groups

  13-12orthogonality in irreducible inequivalentrepresentations

  13-13characters and character tables

  13-14using characters to resolve reduciblerepresentations

  13-15identifying molecular orbital symmetries

  13-16determining in which molecular orbital an atomicorbital wi appear

  13-17generating symmetry orbitals

  13-18hybrid orbitals and localized orbitals

  13-19symmetry and integration

  problems

  multiple choice questions

  references

14 qualitative molecular orbital theory

  14-1the need for a qualitative theory

  14-2hierarchy in molecular structure and in molecularorbitals

  14-3h+ revisited

  14-4h2: comparisons with h+2

  14-5rules for qualitative molecular orbital theory

  14-6application of qmot rules to homonuclear diatomicmolecules

  14-7shapes of polyatomic molecules: walsh diagrams

  14-8frontier orbitals

  14-9qualitative molecular orbital theory of reactions

  problems

  references

15 molecular orbital theory of periodic systems

  15-1introduction

  15-2the free particle in one dimension

  15-3the particle in a ring

  15-4benzene

  15-5general form of one-electron orbitals in periodicpotentials--bloch's theorem

  15-6a retrospective pause

  15-7an example: polyacetylene with uniform bondlengths

  15-8electrical conductivity

  15-9polyacetylene with alternating bond lengths--peierls'distortion

  15-10electronic structure of all-trans polyacetylene

  15-11comparison of ehmo and scf results onpolyacetylene

  15-12effects of chemical substitution on the π bands

  15-13poly-paraphenylene--a ring polymer

  15-14energy calculations

  15-15two-dimensional periodicity and vectors in reciprocalspace

  15-16periodicity in three dimensions--graphite

  15-17summary

  problems

  references

  appendix 1useful integrals

  appendix 2determinants

  appendix 3evaluation of the coulomb repulsion integral overis aos

  appendix 4angular momentum rules

  appendix 5the pairing theorem

  appendix 6hiickel molecular orbital energies, coefficients,electron densities, and bond orders for some simple molecules

  appendix 7derivation of the hartree-fock equation

  appendix 8the viriai theorem for atoms and diatomicmolecules

  contents

  appendix 9bra-ket notation

  appendix 10values of some useful constants and conversionfactor,

  appendix 11group theoretical charts and tables

  appendix 12hints for solving selected problems

  appendix 13answers to problems

  index

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