量子化学（第3版）
目 录内容简介
preface to the third edition
preface to the second edition
preface to the first edition
1classical waves and the time-independent schrodinger wave equation
1-1 introduction
1-2 waves
1-3 the classical wave equation
1-4 standing waves in a clamped string
1-5 light as an electromagnetic wave
1-6 the photoelectric effect
1-7 the wave nature of matter
1-8 a diffraction experiment with electrons
1-9 schrodinger's time-independent wave equation
1-10 conditions on
1-11 some insight into the schrodinger equation
1-12 summary
problems
multiple choice questions
reference
2 quantum mechanics of some simple systems
2-1 the particle in a one-dimensional "box".
2-2 detailed examination of particle-in-a-box solutions
2-3 the particle in a one-dimensional "box" with one finite wall
2-4 the particle in an infinite "box" with a finite central barrier
2-5 the free particle in one dimension
2-6 the particle in a ring of constant potential
2-7 the particle in a three-dimensional box: separation of variables
2-8 the scattering of particles in one dimension
2-9 summary
problems
multiple choice questions
references
3 the one-dimensional harmonic oscillator
3-1 introduction
3-2 some characteristics of the classical one-dimensional harmonic oscillator
3-3 the quantum-mechanical harmonic oscillator
3-4 solution of the harmonic oscillator schrtdinger equation
3-5 quantum-mechanical average value of the potential energy
3-6 vibrations of diatomic molecules
3-7 summary
problems
multiple choice questions
4 the hydrogenlike ion, angular momentum, and the rigid rotor
4-1 the schrodinger equation and the nature of its solutions
4-2 separation of variables
4-3 solution of the and equations
4-4 atomic units
4-5 angular momentum and spherical harmonics
4-6 angular momentum and magnetic moment
4-7 angular momentum in molecular rotation——the rigid rotor
4-8 summary
problems
multiple choice questions
references
5 many-electron atoms
5-1 the independent electron approximation
5-2 simple products and electron exchange symmetry
5-3 electron spin and the exclusion principle
5-4 slater determinants and the pauli principle
5-5 singlet and triplet states for the ls2s configuration of helium
5-6 the self-consistent field, slater-type orbitals, and the aufbau
principle
5-7 electron angular momentum in atoms
5-8 overview
problems
multiple choice questions
references
6 postulates 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 to eigenvalues
6-6 the postulate for average values
6-7 hermitian operators
6-8 proof that eigenvalues of hermitian operators are real
6-9 proof that nondegenerate eigenfunctions of a hermitian operator
form an orthogonal set
6-10 demonstration that all eigenfunctions of a hermitian operator may be expressed as an orthonormal set
6-11 proof that commuting operators have simultaneous eigenfunctions
6-12 completeness of eigenfunctions of a hermitian operator
6-13 the variation principle
6-14 the pauli exclusion principle
6-15 measurement, commutators, and uncertainty
6-16 time-dependent states
6-17 summary
problems
multiple choice questions
references
7 the 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 hydrogen atom
7-5 linear combination of atomic orbitals: the he molecule-ion
7-6 molecular orbitals of homonuclear diatomic molecules
7-7 basis set choice and the variational wavefunction
7-8 beyond the orbital approximation
problems
multiple choice questions
references
8 the simple hiickel method and applications
8-1 the importance of symmetry
8-2 the assumption of ar-
8-3 the independent n assumption
8-4 setting up the htickel determinant
8-5 solving the hmo determinantal equation for orbital energies
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
8-11 summary: the simple hmo method for hydrocarbons
8-12 relation between bond order and bond length
8-13 splitting constants
8-14 orbital energies and oxidation-reduction potentials
8-15 orbital energies and ionization energies
8-16 electron energy and aromaticity
8-17 extension to heteroatomic molecules
8-18 self-consistent variations of at and/5
8-19 hmo reaction indices
8-20 conclusions
problems
multiple choice questions
references
9 matrix formulation of the linear variation method
9-1 introduction
9-2 matrices and vectors
9-3 matrix formulation of the linear variation method
9-4 solving the matrix equation
9-5 summary
problems
references
10 the extended hiickel method
10-1 the extended htickel method
10-2 mulliken populations
10-3 extended htickel energies and mulliken populations
10-4 extended htickel energies and experimental energies
problems
references
11 the scf-lcao-mo method and extensions
11-1 ab lnitio calculations
11-2 the molecular hamiltonian
11-3 the form of the wavefunction
11-4 the nature of the basis set
11-5 the lcao-mo-scf equation
11-6 interpretation of the lcao-mo-scf eigenvalues
11-7 the scf total electronic energy
11-8 basis sets
11-9 the hartree-fock limit
11-10 correlation energy
11-11 koopmans' theorem
11-12 configuration interaction
11-13 size consistency and the m011er-plesset and coupled cluster
treatments of correlation
11-14 multideterminant methods
11-15 density functional theory methods
11-16 examples of ab initio calculations
11-17 approximate scf-mo methods
problems
references
12 time-independent rayleigh-schr6dinger perturbation theory
12-1 an introductory example
12-2 formal development of the theory for nondegenerate states..
12-3 a uniform electrostatic perturbation of an electron in a "wire"
12-4 the ground-state energy to first-order of heliumlike systems
12-5 perturbation at an atom in the simple htickel mo method
12-6 perturbation theory for a degenerate state
12-7 polarizability of the hydrogen atom in the n = 2 states
12-8 degenerate-level perturbation theory by inspection
12-9 interaction between two orbitals: an important chemical model
12-10 connection between time-independent perturbation theory and
spectroscopic selection rules
problems
multiple choice questions
references
13 group theory
13-1 introduction
13-2 an elementary example
13-3 symmetry point groups
13-4 the concept of class
13-5 symmetry elements and their notation
13-6 identifying the point group of a molecule
13-7 representations for groups
13-8 generating representations from basis functions
13-9 labels for representations
13-10 some connections between the representation table and molecul orbitals
13-11 representations for cyclic and related groups
13-12 orthogonality in irreducible inequivalent representations
13-13 characters and character tables
13-14 using characters to resolve reducible representations
13-15 identifying molecular orbital symmetries
13-16 determining in which molecular orbital an atomic orbital wi appear
13-17 generating symmetry orbitals
13-18 hybrid orbitals and localized orbitals
13-19 symmetry and integration
problems
multiple choice questions
references
14 qualitative molecular orbital theory
14-1 the need for a qualitative theory
14-2 hierarchy in molecular structure and in molecular orbitals
14-3 h+ revisited
14-4 h2: comparisons with h+2
14-5 rules for qualitative molecular orbital theory
14-6 application of qmot rules to homonuclear diatomic molecules
14-7 shapes of polyatomic molecules: walsh diagrams
14-8 frontier orbitals
14-9 qualitative molecular orbital theory of reactions
problems
references
15 molecular orbital theory of periodic systems
15-1 introduction
15-2 the free particle in one dimension
15-3 the particle in a ring
15-4 benzene
15-5 general form of one-electron orbitals in periodic potentials——bloch's theorem
15-6 a retrospective pause
15-7 an example: polyacetylene with uniform bond lengths
15-8 electrical conductivity
15-9 polyacetylene with alternating bond lengths——peierls' distortion
15-10 electronic structure of all-trans polyacetylene
15-11 comparison of ehmo and scf results on polyacetylene
15-12 effects of chemical substitution on the
15-13 poly-paraphenylene——a ring polymer
15-14 energy calculations
15-15 two-dimensional periodicity and vectors in reciprocal space
15-16 periodicity in three dimensions——graphite
15-17 summary
problems
references
appendix 1useful integrals
appendix 2determinants
appendix 3evaluation of the coulomb repulsion integral over is 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 diatomic molecules
contents
appendix 9bra-ket notation
appendix 10values of some useful constants and conversion factor,
appendix 11group theoretical charts and tables
appendix 12hints for solving selected problems
appendix 13answers to problems
index
preface to the second edition
preface to the first edition
1classical waves and the time-independent schrodinger wave equation
1-1 introduction
1-2 waves
1-3 the classical wave equation
1-4 standing waves in a clamped string
1-5 light as an electromagnetic wave
1-6 the photoelectric effect
1-7 the wave nature of matter
1-8 a diffraction experiment with electrons
1-9 schrodinger's time-independent wave equation
1-10 conditions on
1-11 some insight into the schrodinger equation
1-12 summary
problems
multiple choice questions
reference
2 quantum mechanics of some simple systems
2-1 the particle in a one-dimensional "box".
2-2 detailed examination of particle-in-a-box solutions
2-3 the particle in a one-dimensional "box" with one finite wall
2-4 the particle in an infinite "box" with a finite central barrier
2-5 the free particle in one dimension
2-6 the particle in a ring of constant potential
2-7 the particle in a three-dimensional box: separation of variables
2-8 the scattering of particles in one dimension
2-9 summary
problems
multiple choice questions
references
3 the one-dimensional harmonic oscillator
3-1 introduction
3-2 some characteristics of the classical one-dimensional harmonic oscillator
3-3 the quantum-mechanical harmonic oscillator
3-4 solution of the harmonic oscillator schrtdinger equation
3-5 quantum-mechanical average value of the potential energy
3-6 vibrations of diatomic molecules
3-7 summary
problems
multiple choice questions
4 the hydrogenlike ion, angular momentum, and the rigid rotor
4-1 the schrodinger equation and the nature of its solutions
4-2 separation of variables
4-3 solution of the and equations
4-4 atomic units
4-5 angular momentum and spherical harmonics
4-6 angular momentum and magnetic moment
4-7 angular momentum in molecular rotation——the rigid rotor
4-8 summary
problems
multiple choice questions
references
5 many-electron atoms
5-1 the independent electron approximation
5-2 simple products and electron exchange symmetry
5-3 electron spin and the exclusion principle
5-4 slater determinants and the pauli principle
5-5 singlet and triplet states for the ls2s configuration of helium
5-6 the self-consistent field, slater-type orbitals, and the aufbau
principle
5-7 electron angular momentum in atoms
5-8 overview
problems
multiple choice questions
references
6 postulates 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 to eigenvalues
6-6 the postulate for average values
6-7 hermitian operators
6-8 proof that eigenvalues of hermitian operators are real
6-9 proof that nondegenerate eigenfunctions of a hermitian operator
form an orthogonal set
6-10 demonstration that all eigenfunctions of a hermitian operator may be expressed as an orthonormal set
6-11 proof that commuting operators have simultaneous eigenfunctions
6-12 completeness of eigenfunctions of a hermitian operator
6-13 the variation principle
6-14 the pauli exclusion principle
6-15 measurement, commutators, and uncertainty
6-16 time-dependent states
6-17 summary
problems
multiple choice questions
references
7 the 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 hydrogen atom
7-5 linear combination of atomic orbitals: the he molecule-ion
7-6 molecular orbitals of homonuclear diatomic molecules
7-7 basis set choice and the variational wavefunction
7-8 beyond the orbital approximation
problems
multiple choice questions
references
8 the simple hiickel method and applications
8-1 the importance of symmetry
8-2 the assumption of ar-
8-3 the independent n assumption
8-4 setting up the htickel determinant
8-5 solving the hmo determinantal equation for orbital energies
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
8-11 summary: the simple hmo method for hydrocarbons
8-12 relation between bond order and bond length
8-13 splitting constants
8-14 orbital energies and oxidation-reduction potentials
8-15 orbital energies and ionization energies
8-16 electron energy and aromaticity
8-17 extension to heteroatomic molecules
8-18 self-consistent variations of at and/5
8-19 hmo reaction indices
8-20 conclusions
problems
multiple choice questions
references
9 matrix formulation of the linear variation method
9-1 introduction
9-2 matrices and vectors
9-3 matrix formulation of the linear variation method
9-4 solving the matrix equation
9-5 summary
problems
references
10 the extended hiickel method
10-1 the extended htickel method
10-2 mulliken populations
10-3 extended htickel energies and mulliken populations
10-4 extended htickel energies and experimental energies
problems
references
11 the scf-lcao-mo method and extensions
11-1 ab lnitio calculations
11-2 the molecular hamiltonian
11-3 the form of the wavefunction
11-4 the nature of the basis set
11-5 the lcao-mo-scf equation
11-6 interpretation of the lcao-mo-scf eigenvalues
11-7 the scf total electronic energy
11-8 basis sets
11-9 the hartree-fock limit
11-10 correlation energy
11-11 koopmans' theorem
11-12 configuration interaction
11-13 size consistency and the m011er-plesset and coupled cluster
treatments of correlation
11-14 multideterminant methods
11-15 density functional theory methods
11-16 examples of ab initio calculations
11-17 approximate scf-mo methods
problems
references
12 time-independent rayleigh-schr6dinger perturbation theory
12-1 an introductory example
12-2 formal development of the theory for nondegenerate states..
12-3 a uniform electrostatic perturbation of an electron in a "wire"
12-4 the ground-state energy to first-order of heliumlike systems
12-5 perturbation at an atom in the simple htickel mo method
12-6 perturbation theory for a degenerate state
12-7 polarizability of the hydrogen atom in the n = 2 states
12-8 degenerate-level perturbation theory by inspection
12-9 interaction between two orbitals: an important chemical model
12-10 connection between time-independent perturbation theory and
spectroscopic selection rules
problems
multiple choice questions
references
13 group theory
13-1 introduction
13-2 an elementary example
13-3 symmetry point groups
13-4 the concept of class
13-5 symmetry elements and their notation
13-6 identifying the point group of a molecule
13-7 representations for groups
13-8 generating representations from basis functions
13-9 labels for representations
13-10 some connections between the representation table and molecul orbitals
13-11 representations for cyclic and related groups
13-12 orthogonality in irreducible inequivalent representations
13-13 characters and character tables
13-14 using characters to resolve reducible representations
13-15 identifying molecular orbital symmetries
13-16 determining in which molecular orbital an atomic orbital wi appear
13-17 generating symmetry orbitals
13-18 hybrid orbitals and localized orbitals
13-19 symmetry and integration
problems
multiple choice questions
references
14 qualitative molecular orbital theory
14-1 the need for a qualitative theory
14-2 hierarchy in molecular structure and in molecular orbitals
14-3 h+ revisited
14-4 h2: comparisons with h+2
14-5 rules for qualitative molecular orbital theory
14-6 application of qmot rules to homonuclear diatomic molecules
14-7 shapes of polyatomic molecules: walsh diagrams
14-8 frontier orbitals
14-9 qualitative molecular orbital theory of reactions
problems
references
15 molecular orbital theory of periodic systems
15-1 introduction
15-2 the free particle in one dimension
15-3 the particle in a ring
15-4 benzene
15-5 general form of one-electron orbitals in periodic potentials——bloch's theorem
15-6 a retrospective pause
15-7 an example: polyacetylene with uniform bond lengths
15-8 electrical conductivity
15-9 polyacetylene with alternating bond lengths——peierls' distortion
15-10 electronic structure of all-trans polyacetylene
15-11 comparison of ehmo and scf results on polyacetylene
15-12 effects of chemical substitution on the
15-13 poly-paraphenylene——a ring polymer
15-14 energy calculations
15-15 two-dimensional periodicity and vectors in reciprocal space
15-16 periodicity in three dimensions——graphite
15-17 summary
problems
references
appendix 1useful integrals
appendix 2determinants
appendix 3evaluation of the coulomb repulsion integral over is 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 diatomic molecules
contents
appendix 9bra-ket notation
appendix 10values of some useful constants and conversion factor,
appendix 11group theoretical charts and tables
appendix 12hints for solving selected problems
appendix 13answers to problems
index
目 录内容简介
《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。结合数学最新进展，在概念上达到清晰易懂。和同类型的书相比，《量子化学（第3版）》的最大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。
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