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     

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.     

Ⅰ类超晶格势阱中能级分布及电子跃迁规律研究

在研究大量实验曲线的基础上,指出势阱所有能级均有一定的宽度,电子或空穴在各能级中出现的概率符合正态分布,从理论上分析了I类超晶格和双势垒单势阱的发光光谱与吸收光谱·解释了GaAs/Ga1-xAlxAs多量子阱和超晶格吸收光谱吸收边及量子阱变窄时各吸收峰的“蓝移现象”及GaAs/Ga1-xAlxAs双势垒单量子阱样品的电流—电压特性曲线及电导—电压特性曲线的特征和出现的“负阻效应”·     

Li2、LiH的激发态和Li2H的基态结构与势能函数

使用“对称性匹配簇-组态相互作用”方法,对Li2分子三重态的第一激发态、LiH分子的基态、单重态的第一和第二激发态的几何构型与谐振频率进行了优化计算.利用“群操作求和”方法分别对这4个态进行单点能扫描计算,并拟合出了相应各态的Murrell-Sorbie势能函数.使用多种方法对Li2H分子的基态结构进行优化,并用优选出的密度泛函(B3P86)方法对该分子进行了进一步的频率计算.结果发现Li2H分子的基态稳态结构为C2v构型,在此基础上用多体项展式理论导出了它的解析势能函数,其等值势能图准确再现了Li2H分子的结构特征和离解能.首次报导了该分子对称伸缩振动等值势能图中存在的两个对称鞍点,对应于反应LiH Li→Li2H,活化能大约为18.7×4.184 KJ/mol.     

Raman spectroscopic study of ceramic Sr2Bi4Ti5O18

Raman spectra of ceramic Sr2Bi4Ti5O18 （SBTi5） are reported to consist of four different Raman bands. Temperature-dependent spectra reveal the relationship between the lattice vibration and the material＇s structure. There appears a relatively large change in structure of the material at about 273K, The anharmonic potential of the material has a great influence on its phonon mode full width at half maximum （FWHM）, which can be expressed by a function of temperature. Theoretical fittings of the FWHMs for the two modes at around 312 cm^-1 and 464cm^-1 indicate that the latter phonon mode is more anharmonic than the former one.