量子化学 第3版 英文影印版
作者：（美）洛韦 著
出版时间： 2011年版
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，这本书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。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。
目录
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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