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In modern physics research, the calculus of variations has a broad application of law. As a solid mechanics, structural mechanics and computational mechanics of the theoretical foundation, it has important value in theory and practice on the mechanics; Variation method ruled out the perturbation of the restrictions can be widely used in many state-level and the state function in the calculation in the optical; Calculus of variations can be calculated with the parameters, we can guarantee the reliability of the results, can effectively reduce the workload of calculation, It can be said that the applications of calculus of variations are very broad.

在现代的物理学研究中,变分法有着广泛的应用:在力学上,变分法作为固体力学、结构力学及计算力学的理论基础,在理论上和实践上都有重要的价值;在光学上,变分法排除了微扰法的限制,可以广泛应用于诸多定态能级和态函数的计算中;在量子力学的应用中,具有可算出系统的参数,既可以保证计算结果的可靠性,又能有效地减少计算的工作量等的优点,可以说变分法的应用领域十分广阔。

The completely diagonalized Hamiltonian matrixes of order 120 of 3d3/3d7 ions configuration in the trigonal symmetry have been established by irreducible representation method and group theory,taking into account spin-orbit interaction and spin-spin interaction.The ground-state energy levels,the zero-splitting parameter and Jahn-Teller effect of ruby crystal were calculated with the matrixes.

应用不可约张量方法和群的理论构造了三角对称晶场中考虑自旋-轨道相互作用,自旋-自旋相互作用的3d3/3d7离子的可完全对角化的120阶微扰哈密顿矩阵,利用该矩阵计算了红宝石晶体的基态能级、零场分裂参量和Jahn-Teller效应,研究了自旋-轨道的自旋二重态对基态能级的贡献,证明其二重态对基态能级的贡献是不可忽略的,理论计算值与实验值相符合。

For intramolecular electron transfer reactions in solution,the fluctuations of the intramolecular vibrational modes are much faster than that of solvent mode.Thus,the reaction-diffusion equation is commonly used to describe the motion of solvent,with a sink function to treat the vibrational high-frequency mode.Based on this theory-so -called the Sumi-Marcus theory,we proposed an imaginary-time split operator approach to solve the reaction-diffusion equation.The approach is applied to evaluate the intermolecular ET rate between oxazine 1 and N,N-dimethlaniline.By measuring the two average survival times of the donor state probability and the rate constant in long time limit,the full kinetics of the ET is revealed with a variety of sink functions.

对于扩散控制的溶液中的电子转移反应,分子内振动模的运动比溶剂运动快很多,Sumi-Marcus理论提出用反应扩散方程(reaction-diffusion equation)处理溶剂的扩散运动,而分子内的振动用sink函数来表示,我们基于此理论发展了用虚时间分裂算符的方法(imaginary-time Split operator approach)解反应扩散方程,并将其应用于嗪1(oxazine 1,OX1)和N,N-二甲基苯胺分子之间的电子转移反应,Sink函数采用几种不同的微扰表达式,通过计算得到给体几率衰减的两种平均速率和长时间极限下的速率常数,揭示了该体系电子转移过程中的一些动力学性质。

In this paper, the current states of research about the basic theory of stationary state perturbation method are firstly reviewed, on base of them, and studied some physics issues mainly about hydrogen atom. The stark effect of the energy level (n = 4) of hydrogen atom is calculated and the stark effect of three dimensional hydrogen atom is discussed by the use of the parabolic coordinates, then the perturbative matrix elements for each energy level are given.

本文首先综述了关于定态微扰论基本理论的研究现状,在此基础上利用定态微扰论对某些物理问题,主要是对氢原子问题展开了研究,计算了氢原子n=4能级的斯塔克效应,并利用抛物线坐标法求解了三维氢原子的斯塔克效应,给出了氢原子斯塔克效应中微扰矩阵元的普遍公式。

Chapter Ⅱ reviews the general theory of Stark effect from our point of view. We describe three kinds of theoretical approaches about the treatment of ac Stark effect, which are time-dependent perturbation theory in semiclassical argument; Rabi methods in the semiclassical theory; dressedstate approach---quantum treatment of the light field. We also compare and discuss their scope of application.

第二章从我们自己的观点出发,总结了理论研究ac Stark效应的三种不同的方法:半经典的与时间有关的微扰方法;半经典的Rabi方法;对光场进行量子化处理的Dress态理论方法,比较并讨论了这三种方法各自的适用范围。

Soliton solutions in noncommutative field and the string theory often provide important clue for the behavior of nonperturbative and strong couple of the string theory.

非对易场和弦理论中的孤子解经常对弦理论的非微扰和强耦合行为的研究提供重要线索。

On the basis of the perturbation formulae of the g-factors (fourth-order) and the hyperfine structure constants (third-order) for a 3d^9 ion in tetragonal symmetry, the spin Hamiltonian parameters for the Cu(superscript 2+)-doped LaSrAlO4 crystal are theoretically investigated.

根据晶体场理论,利用3d^9离子在四角对称中自旋哈密顿参量g因子的四阶微扰公式以及超精细结构常数A因子的三阶微扰公式,对掺Cu(上标 2+)的LaSrAlO4晶体的自旋哈密顿参量作出了理论分析。

On the basis of the perturbation formulae of the g-factors (fourth-order) and the hyperfine structure constants (third-order) for a 3d9 ion in tetragonal symmetry, the spin Hamiltonian parameters for the Cu2+-doped LaSrAlO4 crystal are theoretically investigated.

根据晶体场理论,利用3d9离子在四角对称中自旋哈密顿参量g因子的四阶微扰公式以及超精细结构常数A因子的三阶微扰公式,对掺Cu2+的LaSrAlO4晶体的自旋哈密顿参量作出了理论分析。

Based on the crystal field theory, perturbation formulas of the spin Hamiltonian parameters g-factors (fourth-order) and the hyperfine structure constants (third-order) of 3d9 ions under tetragonal symmetry are established for the cases of small spin-orbit coupling coefficients and large spin-orbit coupling coefficients of the ligands.

本文基于晶体场理论,在较统一的理论模型和计算方法基础上运用微扰法分别对配体旋轨耦合系数较小和配体旋轨耦合系数较大的情况建立了3d9离子的自旋哈密顿参量g因子的四阶微扰公式和A因子的三阶微扰公式。

The results of the decomposition of interaction energy according to SAPT2 show that the electrostatic and induction forces dominate the intermolecular interaction, and there is a good correlation between induction forces and charges transfer.

对称性匹配微扰理论(SAPT, Symmetry Adapted Perturbation Theory)能量分解结果表明,在分子间相互作用中,静电作用与诱导作用占主导地位,而诱导作用与复合物的电荷转移之间具有良好的正相关性。

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