量子化学

出版时间：2011-1  出版社：世界图书出版公司  作者：Iran N. Levine  页数：751  
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内容概要

　　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.

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。

用户评论 (总计37条)

•   学习量子化学很好的一本入门教材，也是经师兄师姐和老师极力推荐的，已详细看完了这本书，对理解量子化学非常有帮助，这是帮师弟买的
•   这本书非常适合开始学习量子化学的同学，内容详细有条理，已经看完了，为更好地掌握计算化学背后的理论知识打下了很好的基础，这是帮同学买的……
•   纸质有点点黄，不过整体印刷很好，绝对是量子化学的经典之作！
•   这是列文的名著，他的分子光谱学也是根据这本书增删改写而成的。我在这本书没有找到关于线宽的理论，也许他认为这对于量子化学并不重要？送货很及时，比预定早了一天。
•   内容通熟易懂，非常适合初涉量子化学的人
•   量子化学的经典教科书
•   当当速度就是快，昨天订购的书，今天下午就到了，呵呵。书的质量还可以，全书一共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。另外，本书的一个突出特点是作者对原理的文字阐述相当给力，翻阅本身，满眼尽是对具体公式和推导步骤的解释，书的每章还附有习题，并配有答案，为此作者还专门出了一本配套的习题解答书供自学使用（建议一并购买）。总之，如果你对量子化学一无所知，但却想学好它并理解它，这本书绝对是不可多得的经典教材。
•   书非常的好，对学习很有帮助，可是拿到书的时候发现是影印版的，有点小失望，而且书打开的时候很脏，封面上有一层灰。纸张不太好。
•   这本书着实很不错
•   书本身肯定没有问题啦，印刷和纸张都不错，还有防伪码。。。
•   很经典的书，值得学习一下。
•   发货迅速，书籍质量也很高，纸张好，而且内容引人入胜
•   说真的呢
•   丰富 适合初学者
•   学习的时候老师推荐，在研读。。。
•   比大多数的中文教材还容易理解，而且内容很全了
•   大致看了一下，内容和印刷都不错。还买了习题解
•   就是喜欢外文的教材，厚厚的一大本，感受到了知识的分量。但是书面有点脏，还有就是几本书一起买的，有的书在北京有的书在沈阳库，移库有点慢，25日定的，30日才到，5天，有点慢！服务还是很好的！！！
•   增加了对分子基态的性质的计算的理论描述，和计算软件的理论很好的补充！
•   看书，还是要注重书的内容的，虽然印刷质量一般，但是内容还是让人受益匪浅的。
•   这个商品不错，全英文影印版本的
•   书很好，就是得下功夫看了。发货很快。
•   这本书对于初接触量子化学的人来说很合胃口
•   刚拿到书，看到纯英文，还是有点压力，看来得好好下功夫了，书整体看来不错，挺经典的书。
•   著名的好书，不多说！
•   首先我是学高分子化学的，看着玩儿的，朋友推荐这本作为自学教材。评价自然不够专业，物理专业的大神就不要喷我了。。。书的质量没得说。最重要的是：第一，语言简单，顺着看一两页也就几个单词不大清楚需要查字典（4.6级过了，再加一点理科功底估计都能猜对）；第二，数学处理简单，而且过程很详细，这也是朋友推荐这本书的最重要的原因。举个例子，第二章Levine教解线性微分方程，学实验化学的都能看懂。当然后边的还没看，=。= 以后有心得再来谢谢。总之，五星啊！
•   好，内容充实，英文很简单。
•   对这本书很满意！发货很快，服务很好！
•   量化的经典教材,值得推荐.
•   印刷质量太好了，很满意
•   包装完整。。。。。。。。。。。。。。很不错，，，，超值了
•   很好！回来的书很新，是正品！
•   读起来费点事，可以就着旧版的译文版读，对学量子化学的人很有用
•   一看就像是在书架上摆了很久的书呀，皱皱巴巴的，书本身是好书，就是发来的不安逸了！
•   很经典的量子理论方面的书。还是快递出了点问题。
•   内容很好，快递很给力。深入浅出通俗易懂，适合量子化学的初学者们使用
•   每次用个破塑料袋装，书总磕坏多处，几乎每次都得换货才能解决文问题！而且有时不止换一次！