出版社:世界图书出版公司
出版日期:2011-1
ISBN:9787510029547
作者:Iran N. Levine
页数:751页
书籍目录
preface ix
1 the schrodinger equation
1.1 quantum chemistry,
1.2 historical background of quantum mechanics,
1.3 the uncertainty principle,
1.4 the time-dependent schr6dinger equation,
1.5 the time-independent schr6dinger equation,
1.6 probability,
1.7 complex numbers,
1.8 units,
1.9 calculus,
1.10 summary,
2 the particle in a box
2.1 differential equations,
2.2 particle in a one-dimensional box,
2.3 the free particle in one dimension,
2.4 particle in a rectangular well,
2.5 tunneling,
2.6 summary,
3 operators
3.1 operators,
3.2 eigenfunctions and eigenvalues,
3.3 operators and quantum mechanics,
3.4 the three-dimensional, many-particle schr6dinger
equation,
3.5 the particle in a three-dimensional box,
3.6 degeneracy,
3.7 average values,
3.8 requirements for an acceptable wave function,
3.9 summary,
4 the harmonic oscillator
4.1 power-series solution of differential equations,
4.2 the one-dimensional harmonic oscillator,
4.3 vibration of molecules,
4.4 numerical solution of the one-dimensional time-independent
schrodinger equation,
4.5 summary,
5 angular momentum
5.1 simultaneous specification of several properties,
5.2 vectors,
5.3 angular momentum of a one-particle system,
5.4 the ladder-operator method for angular momentum,
5.5 summary,
6 the hydrogen atom
6.1 the one-particle central-force problem,
6.2 noninteracting particles and separation of
variables,
6.3 reduction of the two-particle problem to two one-particle
problems,
6.4 the two-particle rigid rotor,
6.5 the hydrogen atom,
6.6 the bound-state hydrogen-atom wave functions,
6.7 hydrogenlike orbitals,
6.8 the zeeman effect,
6.9 numerical solution of the radial schrodinger
equation,
6.10 summary,
7 theorems of quantum mechanics
7.1 introduction,
7.2 hermitian operators,
7.3 expansion in terms of eigenfunctions,
7.4 eigenfunctions of commuting operators,
7.5 parity,
7.6 measurement and the superposition of states,
7.7 position eigenfunctions,
7.8 the postulates of quantum mechanics,
7.9 measurement and the interpretation of quantum
mechanics,
7.10 matrices,
7.11 summary,
8 the variation method
8.1 the variation theorem,
8.2 extension of the variation method,
8.3 determinants,
8.4 simultaneous linear equations,
8.5 linear variation functions,
8.6 matrices, eigenvalues, and eigenvectors,
8.7 summary,
9 perturbation theory
9.1 introduction,
9.2 nondegenerate perturbation theory,
9.3 perturbation treatment of the helium-atom ground
state,
9.4 variation treatments of the ground state of helium,
9.5 perturbation theory for a degenerate energy level,
9.6 simplification of the secular equation,
9.7 perturbation treatment of the first excited states of
helium,
9.8 comparison of the variation and perturbation
methods,
9.9 time-dependent perturbation theory,
9.10 interaction of radiation and matter,
9.11 summary,
10 electron spin and the spin-statistics theorem
10.1 electron spin,
10.2 spin and the hydrogen atom,
10.3 the spin-statistics theorem,
10.4 the helium atom,
10.5 the pauli exclusion principle,
10.6 slater determinants,
10.7 perturbation treatment of the lithium ground
state,
10.8 variation treatments of the lithium ground state,
10.9 spin magnetic moment,
10.10 ladder operators for electron spin,
10.11 summary,
11 many-electron atoms
11.1 the hartree-fock self-consistent-field method,
11.2 orbitals and the periodic table,
11.3 electron correlation,
11.4 addition of angular momenta,
11.5 angular momentum in many-electron atoms,
11.6 spin-orbit interaction,
11.7 the atomic hamiltonian,
11.8 the condon-slater rules,
11.9 summary,
12 molecular symmetry
12.1 symmetry elements and operations,
12.2 symmetry point groups,
12.3 summary,
13 electronic structure of diatomic molecules
13.1 the born-oppenheimer approximation,
13.2 nuclear motion in diatomic molecules,
13.3 atomic units,
13.4 the hydrogen molecule ion,
13.5 approximate treatments of the h+2 ground electronic
state,
13.6 molecular orbitals for hi excited states,
13.7 mo configurations of homonuclear diatomic
molecules,
13.8 electronic terms of diatomic molecules,
13.9 the hydrogen molecule,
13.10 the valence-bond treatment of h2,
13.11 comparison of the mo and vb theories,
13.12 mo and vb wave functions for homonuclear diatomic
molecules,
13.13 excited states of he,
13.14 scf wave functions for diatomic molecules,
13.15 mo treatment of heteronuclear diatomic molecules,
13.16 vb treatment of heteronuclear diatomic molecules,
13.17 the valence-electron approximation,
13.18 summary,
14 theorems of molecular quantum mechanics
14.1 electron probability density,
14.2 dipole moments,438
14.3 the hartree-fock method for molecules,
14.4 the virial theorem,
14.5 the virial theorem and chemical bonding,
14.6 the hellmann-feynman theorem,
14.7 the electrostatic theorem,
14.8 summary,
15 molecular electronicstructure
15.1 ab initio, density-functional, semiempirical,
and molecular-mechanics methods,
15.2 electronic terms of polyatomic molecules,
15.3 the scf mo treatment of polyatomic molecules,
15.4 basis functions,
15.5 the scf mo treatment of h20,
15.6 population analysis and bond orders,
15.7 the molecular electrostatic potential, molecular
surfaces,
and atomic charges,
15.8 localized mos,
15.9 the scf mo treatment of methane, ethane, and
ethylene,
15.10 molecular geometry,
15.11 conformational searching,
15.12 molecular vibrational frequencies,
15.13 thermodynamic properties,
15.14 ab initio quantum chemistry programs,
15.15 performing ab initio calculations,
15.16 speeding up hartree-fock calculations,
15.17 solvent effects,
16 electron-correlation methods
16.1 configuration interaction,
16.2 m011er-plesset (mp) perturbation theory,
16.3 the coupled-cluster method,
16.4 density-functional theory,
16.5 composite methods for energy calculations,
16.6 the diffusion quantum monte carlo method,
16.7 relativistic effects,
16.8 valence-bond treatment of polyatomic molecules,
16.9 the gvb, vbscf, and bovb methods,
16.10 chemical reactions,
17 semiempirical and molecular-mechanics treatments of
molecules
17.1 semiempirical mo treatments of planar conjugated
molecules,
17.2 the hiickel mo method,
17.3 the pariser-parr-pople method,
17.4 general semiempirical mo and dft methods,
17.5 the molecular-mechanics method,
17.6 empirical and semiempirical treatments of solvent
effects,
17.7 chemical reactions,
18 comparisons of methods
18.1 molecular geometry,
18.2 energy changes,
18.3 other properties,
18.4 hydrogen bonding,
18.5 conclusion,
18.6 the future of quantum chemistry,
appendix
bibliography
answers to selected problems
index
编辑推荐
《量子化学(第6版)》共18章,总共750多页,内容非常丰富。书中把量子力学的基本原理,各个不同体系中薛定谔方程及其近似解法,尤其针对化学特有的分子体系的量子力学理论与电子结构计算方法(从头算、密度函数、半经验、分子力学、价键理论)进行了详细介绍,并针对上述方法在计算基态分子性质的性能方面进行了十分详细的对比分析,对实际应用有很好的参考价值。
作者简介
《量子化学(第6版)(影印版)》,内容简介: 量子化学的不断扩张,使得它的角色非常可取的学生在各方面的化学的理解现代方法的电子结构calcula-tion,这本书被写实现这个目标记在心里。
图书封面