理论化学导论(英文版)

.1.4.4 quantized action can also be used to derive energy levels
1.4.5 quantized action does not always work
2 model problems that form important starting points
2.1 free electron model ofpolyenes
2.2 bands of orbitals in solids
2.3 densities of states in one, two, and three dimensions
2.4 the most elementary model of orbital energy splittings: hiickel or tight-binding theory
2.5 hydrogenic orbitals
2.5.1 the equation
2.5.2 the o equation
2.5.3 the r equation
2.5.4 summary
2.6 electron tunneling
2.7 angular momentum
2.7.1 orbital angular momentum
2.7.2 properties of general angular momenta
2.7.3 summary
2.7.4 coupling of angular momenta
2.8 rotations of molecules
2.8.1 rotational motion for rigid diatomic and linear polyatomic molecules
2.8.2 rotational motions of rigid non-linear molecules
2.9 vibrations of molecules
3 characteristics of energy surfaces
3.1 strategies for geometry optimization
3.2 normal modes of vibration
3.2.1 the newton equations of motion for vibration
3.2.2 the use of symmetry
4 some important tools of theory
4.1 perturbation theory and the variational method
4.1.1 perturbation theory
4.1.2 the variational method
4.2 point group symmetry
4.2.1 the c3v symmetry group of ammonia - an example
4.2.2 matrices as group representations
4.2.3 reducible and irreducible representations
4.2.4 another example
4.2.5 projection operators: symmetry-adapted linear combinations of atomic orbitals
4.2.6 summary
4.2.7 direct product representations
4.2.8 overview
part ii three primary areas of theoretical chemistry
5 an overview of theoretical chemistry what is theoretical chemistry about?
5.1 molecular structure - bonding, shapes, electronic structures
5.2 molecular change - reactions, isomefization, interactions
5.2.1 changes in bonding
5.2.2 energy conservation
5.2.3 conservation of orbital symmetry - the woodward-hoffmann rules.
5.2.4 rates of change
5.3 statistical mechanics: treating large numbers of molecules in close contact molecular structure: theory and experiment
5.4 experimental probes of molecular shapes:
5.4.1 rotational spectroscopy
5.4.2 vibrational spectroscopy ..
5.4.3 x-ray crystallography
5.4.4 nmr spectroscopy
5.5 theoretical simulation of structures chemical change
5.6 experimental probes of chemical change
5.7 theoretical simulation of chemical change
6 electronic structures
theoretical treatment of electronic structure: atomic and molecular orbital theory
6.1 orbitals
6.1.1 the hartree description
6.1.2 the lcao expansion
6.1.3 ao basis sets
6.1.4 the hartree-fock approximation
6.1.5 molecular orbitals
6.2 deficiencies in the single determinant model
6.2.1 electron correlation
6.2.2 essential configuration interaction
6.2.3 various approaches to electron correlation
6.3 molecules embedded in condensed media
6.4 high-end methods for treating electron correlation
6.4.1 quantum monte-carlo
6.4.2 the ri,2 method experimental probes of electronic structure
6.5 visible and ultraviolet spectroscopy
6.5.1 electronic transition dipole and use of point group symmetry
6.5.2 the franck-condon factors
6.5.3 time correlation function expressions for transition rates
6.5.4 line broadening mechanisms
6.6 photoelectron spectroscopy
6.7 probing continuum orbitals
7 statistical mechanics
collections of molecules at or near equilibrium
7.1 distribution of energy among levels
7.2 partition functions and thiermodynamic properties
7.3 equilibrium constants in terms of partition functions
7.4 monte-carlo evaluation of properties
7.5 molecular dynamics simulations of properties
7.6 time correlation functions
some important chemical applications of statistical mechanics
7.7 gas-molecule thermodynamics
7.8 einstein and debye models of solids
7.9 lattice theories of surfaces and liquids
7.10 virial corrections to ideal-gas behavior
8 chemical dynamics
theoretical tools for studying chemical change and dynamics
8.1 transition state theory
8.2 variational transition state theory
8.3 reaction path hamiltonian theory
8.4 classical dynamics simulation of rates
8.5 rrkm theory
8.6 correlation function expressions for rates
8.7 wave packet propagation
8.8 surface hopping dynarnics
experimental probes of reaction dynamics
8.9 spectroscopic methods
8.10 beam methods
8.11 other methods
problems
solutions
appendix: character tables
index ...