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　　a solutions manual for the problems in the

book is available.

the expanding role of quantum chemistry makes it highly

desirable for students in all areas of chemistry to understand

modern methods of electronic structure calcula-tion, and this book

has been written with this goal in mind.

i have tried to make explanations clear and complete, without

glossing over diffi-cult or subtle points. derivations are given

with enough detail to make them easy to fol-low, and i avoid

resorting to the frustrating phrase "it can be shown that" wherever

possible. the aim is to give students a solid understanding of the

physical and mathe-matical aspects of quantum mechanics and

molecular electronic structure. the book is designed to be useful

to students in all branches of chemistry, not just future quantum

chemists. however, the presentation is such that those who do go on

in quantum chem-istry will have a good foundation and will not be

hampered by misconceptions.

an obstacle faced by many chemistry students in learning quantum

mechanics is their unfamiliarity with much of the required

mathematics. in this text i have included detailed treatments of

operators, differential equations, simultaneous linear

equations,and other needed topics. rather than putting all the

mathematics in an introductory chapter or a series of appendices, i

have integrated the mathematics with the physics and chemistry.

immediate application of the mathematics to solving a

quantum-mechanical problem will make the mathematics more

meaningful to students than would separate study of the

mathematics. i have also kept in mind the limited physics

background of many chemistry students by reviewing topics in

physics.

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  

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书籍介绍

《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。