量子化學

內(nèi)容概要

　　《量子化學(第3版)》在寫作風格上是第二版的延續(xù)，內(nèi)容上進行了擴充，更新，講解上更加詳細。結(jié)合數(shù)學最新進展，在概念上達到清晰易懂。和同類型的書相比，這本書的最大優(yōu)點是概念講述地十分透徹，讓讀者重新認識各種計算方法的重要性。每章末都有習題，是學習量子化學研究生水平入門書籍，也很適合該專業(yè)的老師作為參考書。目次：經(jīng)典波和時間獨立schr?dinger波方程；一些簡單系統(tǒng)的量子力學；諧振子；類
離子，角動量和剛量轉(zhuǎn)動；多電子原子；量子力學定理和假設；變分法；簡單hückel方法和應用；線性變分法的矩陣公式；擴展hückel方法；scf-lcao-mo方法和擴展；時間獨立rayleigh-schr?dinger擾動法；群論；定性分子軌道理論；周期系統(tǒng)的分子軌道。
　　讀者對象：物理、化學以及這兩專業(yè)交叉學科的研究生，教師和科研人員。

作者簡介

作者：(美國)洛韋 (John P.Lowe) Kirk A.Peterson

書籍目錄

preface to the third edition
preface to the second edition
preface to the first edition
1classical waves and the time-independent schrodinger wave
equation
 1-1introduction
 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 finite
wall
 2-4the particle in an infinite "box" with a finite central
barrier
 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 of
variables
 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-dimensional
harmonic oscillator
 3-3the quantum-mechanical harmonic oscillator
 3-4solution of the harmonic oscillator schrtdinger
equation
 3-5quantum-mechanical average value of the potential
energy
 3-6vibrations of diatomic molecules
 3-7summary
 problems
 multiple choice questions
 the hydrogenlike ion, angular momentum, and the rigid
rotor
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 rigid
rotor
 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 of
helium
 5-6the self-consistent field, slater-type orbitals, and the
aufbau
 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 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
 6-10demonstration that all eigenfunctions of a hermitian
operator may be expressed as an orthonormal set
 6-11proof that commuting operators have simultaneous
eigenfunctions
 6-12completeness of eigenfunctions of a hermitian
operator
 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 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
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 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
 8-11summary: the simple hmo method for hydrocarbons
 8-12relation between bond order and bond length
 8-13π-electron densities and electron spin resonance
hyperfine splitting constants
 8-14orbital energies and oxidation-reduction
potentials
 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 experimental
energies
 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 coupled
cluster
 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 nondegenerate
states..
 12-3a uniform electrostatic perturbation of an electron in a
"wire"
 12-4the ground-state energy to first-order of heliumlike
systems
 12-5perturbation at an atom in the simple htickel mo
method
 12-6perturbation theory for a degenerate state
 12-7polarizability of the hydrogen atom in the n = 2
states
 12-8degenerate-level perturbation theory by inspection
 12-9interaction between two orbitals: an important chemical
model
 12-10connection between time-independent perturbation theory
and
 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 and
molecul orbitals
 13-11representations for cyclic and related groups
 13-12orthogonality in irreducible inequivalent
representations
 13-13characters and character tables
 13-14using characters to resolve reducible
representations
 13-15identifying molecular orbital symmetries
 13-16determining in which molecular orbital an atomic
orbital 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 molecular
orbitals
 14-3h+ revisited
 14-4h2: comparisons with h+2
 14-5rules for qualitative molecular orbital theory
 14-6application of qmot rules to homonuclear diatomic
molecules
 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 periodic
potentials--bloch's theorem
 15-6a retrospective pause
 15-7an example: polyacetylene with uniform bond
lengths
 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 on
polyacetylene
 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 reciprocal
space
 15-16periodicity in three dimensions--graphite
 15-17summary
 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

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