Molecular Quantum Mechanics
Molecular Quantum Mechanics
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DOI：
10.5860/choice.35-5074
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发表时间：
1970
期刊：
影响因子：
--
通讯作者：
P. Atkins;R. Friedman
中科院分区：
文献类型：
--
作者：
P. Atkins;R. Friedman
导言和方向1.量子力学的基础量子力学中的算符量子力学中的公设量子力学中状态矩阵演化的规范薛定谔方程的可解性练习2.线性运动和谐振子可接受波函数的特征关于薛定谔方程的一些一般性评论平移运动穿透障碍物放入盒子谐振子平移修正：散射矩阵3.旋转运动和氢原子环上的粒子球上的粒子库仑场中的粒子4.角动量角动量算符状态的定义复合系统的角动量问题5.群论对象的对称性对称性演算约化表示函数的对称性全旋转群应用6.近似技术与时间无关的微扰理论变分理论赫尔曼-费曼定理与时间相关的微扰理论7.原子光谱和原子结构氢原子的光谱氦原子的结构多电子原子外场中的原子8.分子结构导论奥本海默近似分子轨道理论多原子分子的分子轨道理论固体的能带理论9.电子结构的计算Hartree-Fock自洽场方法电子相关密度泛函理论梯度方法和分子性质半经验方法分子力学电子结构计算软件包问题10分子旋转和振动光谱跃迁分子旋转双原子分子的振动多原子分子的振动附录：离心畸变11.分子电子跃迁双原子分子的状态振动跃迁多原子分子的电子光谱激发态的命运12.分子的电性质对电场的响应体电性质旋光性13.分子的磁性质磁场的描述磁扰动磁共振参数14.散射理论散射事件的表述粒子波定态散射态多道散射
INTRODUCTION AND ORIENTATION 1. THE FOUNDATIONS OF QUANTUM MECHANICS Operators in quantum mechanics The postulates of quantum mechanics The specification of evolution of states Matrices in quantum mechanics The plausibility of the schrodinger equation Exercises 2. LINEAR MOTION AND THE HARMONIC OSCILLATOR The characteristics of acceptable wave functions Some general remarks on the schrodinger equation Translational motion Penetration into and through barriers Place in a box The harmonic oscillator Translation revisted: the scattering matrix 3. ROTATIONAL MOTION AND THE HYDROGEN ATOM Particle on a ring Particle on a sphere Particle in a coulombic field 4. ANGULAR MOMENTUM The angular momentum operators The definition of the states The angular momenta of composite systems Problems 5. GROUP THEORY The Symmetries of objects The calculus of symmetry Reduced representations The symmetry properties of functions The full rotation group Applications 6. TECHNIQUES OF APPROXIMATION Time-independent perturbation theory Variation theory The Hellmann-Feynman theorem Time-dependent perturbation theory 7. ATOMIC SPECTRA AND ATOMIC STRUCTURE The spectrum of atomic hydrogen The structure of helium Many-electron atoms Atoms in external fields 8. AN INTRODUCTION TO MOLECULAR STRUCTURE The born-oppenheimer approximation Molecular orbital theory Molecular orbital theory of polyatomic molecules The band theory of solids 9. THE CALCULATIONS OF ELECTRONIC STRUCTURE The Hartree-Fock Self-consistent field method Electron correlation Density Functional Theory Gradient Methods and Molecular Properties Semiempirical methods Molecular mechanics Software packages for electronic structure calculations Problems 10 MOLECULAR ROTATIONS AND VIBRATIONS Spectroscopic transitions Molecular rotation The vibrations of diatomic molecules The vibrations of polyatomic molecules Appendix: Centrifugal distortion 11. MOLECULAR ELECTRONIC TRANSITIONS The states of diatomic molecules Vibronic transitions The electronic spectra of polyatomic molecules The fates of excited species 12. THE ELECTRIC PROPERTIES OF MOLECULES The response to electric fields Bulk electrical properties Optical activity 13.THE MAGNETIC PROPERTIES OF MOLECULES The descriptions of magnetic fields Magnetic Perturbations Magnetic Resonance Parameters 14. SCATTERING THEORY The formulation of scattering events Partical-wave stationary scattering states Multichannel scattering