Research interest : surface science ; kikuchi electron holography ; electron multiple - scattering techinques ; molecular dynamical simulations ; ab initio total energy calculations ; self - diffusion on metal surfaces ; dissociative adsorption of h2 on metal surfaces 研究兴趣:表面科学，电子全像术，电子多重散射分析理论技术，分子动力学模拟，第一原则总能量计算，表面原子动态学，氢分子的解离吸附。
In the second part of the dissertation , we have used the ab initio cluster model approach to study the adsorption of co on the pt - ru alloys surfaces . the calculated equilibrium geometries and vibrational frequencies have been found to be rather in agreement with experimental study 本文还用原子簇模型近似模拟了co在pt - rt二元合金表面的吸附，计算了它在平衡状态时的结构和振动光谱，发现它们与实验值极其一致。
In this thesis , the rule of electronic structure changes after intercalation and substitution in the layered licoo2 , linio2 and the spinel limn2o4 has been studied by using quantum chemical ab initio and density function theory ( dft ) 本论文运用量子化学从头计算和密度泛函方法对层状结构licoo2 、 linio2和尖晶石结构limn2o4材料进行了较为系统的研究，初步探讨这些材料在嵌锂前后电子结构的变化规律以及锰系掺杂材料掺杂离子对其电子结构的影响。
The vibrational excitation cross - sections of low - energy electron scattering from n2 molecule are studied using the improved body - frame vibrational close - coupling ( bfvcc ) method and quantum scattering potentials including static , exchange and polatization contributions based on ab initio calculations 摘要使用经孙卫国教授改进后的振动密耦合散射方法和基于量子力学从头计算得到的静电、交换与极化散射作用势，研究了低能电子与n2分子的振动激发散射截面。
Clause 25 where an obligee brings a suit to enforce its cancellation right pursuant to article 74 of the contract law and petitions the people ' s court for cancellation of the obligor ' s act of waiving its creditor ' s right or transferring its property , the people ' s court shall adjudicate the case to the extent of the amount claimed by the obligee , and if the obligor ' s act is canceled in accordance with the law , such act is invalid ab initio 第二十五条债权人依照合同法第七十四条的规定提起撤销权诉讼，请求人民法院撤销债务人放弃债权或转让财产的行为，人民法院应当就债权人主张的部分进行审理，依法撤销的，该行为自始无效。
The purpose of studying the structure - activity relationship ( sar ) of vitamin e is to study the difference of the molecular geometry , which has different effect on the reaction activity of the molecule and produce different biological activity . semi - empirical ami and pm3 method and ab initio 3 - 21g methods are applied to optimize the four different geometries of tocopherol in the present work . using the two methods we have obtained some parameters about the biological activity 计算步骤是，先使用hyperchem6构造出各种化合物，用hyperchem自带的分子力学mm +和polak - ribiere优化方法在目标分子的构象空间中寻找能量相对较低的构象，然后用am1半经验方法进一步优化其构型，得到一系列能量值，然后利用hyperchem6 . 0其中集成的qsar模块，计算化合物的qsar参数，其中包括：疏水性参数( logp ) 、分子表面积、总体积、折射率、极化率等参数。
On the basis of one - electron hartree - fock approximation , the extended - ion method and ab initio method have been used to investigate the f center migration between f ~ - layers , br ~ - layers and from f ~ - layer to br ~ - layer . we have calculated the energy barrier of these three f center migrationes and energy of f center , exciton energy . the results of f center and exciton are in good agreement with the experimential data 本文是在单电子hartree - fock近似的基础上采用扩展离子方法和全电子从头计算方法，研究了bafbr ： eu ~ ( 2 + )晶格中的f ~ -离子层间的f心迁移， br ~ -层的f心迁移和f ~ -离子与br ~ -离子层间f心迁移过程中的能量势垒和f心基态、激发态以及激子能量，对于f心和激子的研究结果与实验符合的很好。
We review the advantage and disadvantage of the earliest discovered superhard material - diamond in the industrial application . since the calculation results of ab initio pseudpotential method by dr . cohen and dr . liu showed that the bulk modulus and hardness are comparable to or higher than diamond , the worldwide experimental and theoretical research activities on superhard materials especial of - c3n4 have been arising 并介绍了自1989年以来， liu和cohen两位教授运用第一原理赝势法计算出? c3n4的弹性模量和结构性能，表明? c3n4具有很大的结合能和大于金刚石的弹性模量及硬度后，在世界各国的研究机构和大学里，掀起了一股对超硬薄膜cnx的研究高潮。
At present , the studies on this are mainly focus on the surface geometry structure . little is payed for the electronic structure . in this dissertation , the surface properties of high miller index surface of metals and semiconductors were studies by using the molecular dynamics method , the scattering theoretical method and the ab initio quantum mechanical molecular dynamics simulations 金属和半导体材料的高密勒指数表面是目前表面科学研究的一个热点问题，也是值得更进一步研究的问题，目前的研究主要集中在对表面几何结构的确定，而对表面电子特性的认识几乎很少涉及，本文根据目前实验上对一些表面已有的研究结果，在理论上对一些金属、半导体的高密勒指数表面的表面能和表面电子结构进行了研究。
We have calculated one - and two - photon absorption cross sections of the lowest excited states of a series of molecules combined with benzene , stilben , thiophene as center attached with amine , diphenylamine , diethylamine as electron - donor and nitryl as electron - acceptor ; the effects of molecular length , n center and electron - donor on two - photon absorption cross sections have been studied and all calculations have been carried out using the density functional theory at an ab initio level . it is found that the molecular length and the one - photon absorption intensity are quite strongly c orrelated factors , and that a corresponding correlation for the two - photon absorption is decreasing . it is also found that a most crucial role for the two - photon absorption is played by the n center 我们分别以苯、二苯乙烯、噻吩为中心，氨基、二苯氨基和二乙氨基为电子给体，硝基为电子受体组合形成的分子为研究对象，在从头计算的水平上用密度泛函理论计算了这些分子在低激发态下的单、双光子吸收强度，重点研究了分子的长度、中心和给体的供电子能力对分子单、双光子吸收的影响。研究结果表明，分子长度与单光子吸收强度之间有密切关系，而在双光子吸收中这种关系较弱；中心在双光子吸收中具有重要的作用；在中心和受体一定的情况下，增加给体的供电子能力，可提高双光子吸收强度。
