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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