最 低 价：￥104.50
定 价：￥119.00
作 者：洛韦（John P.Lowe），Kirk A.Peterson 著
出 版 社：世界图书出版公司
出版时间：2011-06-01
I S B N：9787510035074
| 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 |
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