量子化学 第3版

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