极性晶体外表面电子的量子像势及其极化子的基态能量

本从与真空接触的存在二支声子的半无限极性晶体表面附近极化子的哈密顿算符入手，应用二支模型理论，分别对GaAs和ZnO两种材料计算了外表面电子的量子像势及其极化子的基态能量，计算结果表明，利用二支模型理论求出的外表面极化子的基态能量与利用一支模型理论求出的外表在面极化子的基态能量相差较大，对GaAs，误差约为31.1%, 对ZnO，误差约为14.8%。     

不等式约束优化问题的一个势函数

基于Carroll(1961)建立的罚函数，本文给出了不等式约束优化问题的一个势函数，并且讨论了该函数的性质．最后证明了在此基础上建立的对偶算法具有Q-线性收敛性．     

用紧耦合方法研究C4+和O6+与He原子碰撞

用双中心原子轨道紧耦合方法计算了C4+-He以及O6+-He碰撞的单俘获总截面,入射离子的能量范围为10～100keV/amu,所得计算结果在实验误差范围内与实验值很好符合.对满壳层入射离子,研究了单俘获截面随入射离子电荷态的变化,并讨论了原子轨道展开波函数数目对计算结果的影响.p     

双模三次激光模型的微扰解法及统计特性

采用微扰方法,得到了双模三次激光模型在不满足势条件下的相关结果.并对该模型的等时自相关和互相关系数进行了计算和讨论.     

Effect of various adsorbates in dephasing and population decay of the Cu(1 0 0) image potential states

A theoretical study of the electron dynamics in image potential states on Cu(1 0 0) surfaces with different types of adsorbates is presented. Scattering of the image state electron by an adsorbate induces inter-band and intra-band transitions leading respectively to the population decay and to the dephasing of the image state. We compare results obtained with low coverage (typically 1 adsorbate atom per 1000 surface atoms) Cs, Ar, and a model electronegative adsorbates. As follows from our results, Cs adsorbates lead to both appreciable dephasing and decay, while electronegative adsorbates mostly affect the dephasing rate. The effect of low coverage Ar adsorbates is small, consistent with their neutrality.     

On new forms of motive differential equations of a mechanical system relative to non-inertial frame

Based on D'Alembert's principle of a mechanical system relative to non-inertial frame and by introducing the concept of the generalized inertial potential, new forms of differential equations of motion of a mechanical system with holonomic and the non-holonomic constraints relative to the non-inertial frame are obtained. The merits and demerits between our method and the Newtonian dynamic method as well as the analytic dynamic method are discussed comparatively. Finally, two examples are given to illustrate the application of the motive differential equations in the new forms.     

Deformations of functionals and bifurcations of extremals

We study homology characteristics of critical values and extremals of Lipschitz functionals defined on bounded closed convex subsets of a reflexive space that are invariant under deformations. Sufficient conditions for the existence of a bifurcation point of a multivalued potential operator (the switch principle for the typical number of an extremal) are established.     

Systematic formulations for electronegativity and hardness and their atomic scales within density functional softness theory

A unified Mulliken valence with Parr ground‐state electronegativity picture is presented. It provides a useful analytical tool on which the absolute hardness as well ionization potential and electron affinity functionals are based. For all these chemical reactivity indices, systematic approximate density functionals are formulated within density functional softness theory and are applied to atomic systems. For the absolute hardness, a special relationship with the new electronegativity ansatz and a particular atomic trend paralleling the absolute electron affinity are established that should complement and augment the earlier finite‐difference energetic approach. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006     

Irn(n=2-25)团簇基态结构的遗传算法研究

用遗传算法结合Gupta紧束缚模型势研究了Irn(n=2-25)团簇的基态结构.分析了Irn(n=2-25)团簇的基态结构随团簇尺寸的变化规律.计算结果表明,Irn(n=2-25)团簇的每个原子的平均束缚能和平均第一近邻随团簇尺寸的增加而增大,以总束缚能的二阶差分为判据,Irn(n=2-25)团簇的幻数是4、7、9、13、15、19、23.