电子碰撞激发截面与速率(Ⅰ) 自旋守恒的激发过程

根据广义振子强度密度的通道特性和等电子系列的准标度关系,Bethe公式中相应的参数(即Bethe物理参数组)也具有同样的特性,利用Bethe物理参数组可容易地由Bethe公式计算得到自旋守恒过程的截面。本文定义精确的截面与Bethe截面之比为校正函数,在50％精度内校正函数显示了较好的普适性,由此可以计算自旋守恒的电子碰撞激发过程的截面与速率,这里,各种激发过程包含由电子碰撞而跃迁至无限个激发末态的过程——形成所谓的激发通道。     

团簇的第一原理分子动力学计算研究：价键优选法

根据团簇价键结构的特点，结合第一原理分子动力学模拟，提出价键优选法；可以在有限的 计算量之下，得到其可计算的最大团簇体系Xm的性质，以及所有团簇Xi(i关键词： 价键优选法 团簇 第一原理分子动力学 Jahn_Teller效应 Rennet_Teller效应     

外电场下STM钨针尖电子结构的理论研究

采用离散变分局域密度泛函方法，研究了外电场对钨(111)面针尖电子结构的影响.详细计算和分析了在不同偏压和距离条件下，钨针尖的隧道激活轨道和电荷分布.研究结果表明：隧道激活轨道中针尖原子的成分对外偏压的极性、大小以及针尖与样品之间的距离都较敏感.与过去理论计算结果不同，钨针尖原子的5d_z²轨道对隧道激活轨道有一定贡献，但并不是最主要的.在加正偏压时对隧道激活轨道贡献最大的为5d_xz和5d_yz轨道，而在加负偏压时则为包括 关键词：     

双电子复合逆过程的多通道理论

我们提出一个关于双电子复合逆过程(即共振辐射复合逆过程)的多通道理论。具体地分析了最近Safinya和Gallagher所完成的关于激发态钡原子的高分辨激光光谱。说明精确的实验光谱数据可以用来评定双电子复合逆过程理论计算的精确度;通过细致平衡关系,相当于评定双电子复合过程理论计算的精确度——这将是以分波展开的方式,对每一个适当的分波对称块进行基本的检验。 关键词：     

Importance of Relativistic Effects for Intermediate-Z Elements： Photoionization Process of Excited Na

Using a modified R-matrix code, the fine-structure-resolved partial photoionization cross sections of excited Na （Z = 11） are calculated within the Breit-Pauli approximation. Our calculated energy levels of Na＋ and Na are in good agreement with the experimental values within 1% and the branching ratios of the J-resolved partial cross sections are consistent with the recent measurements within the experimental uncertainties. The agreements are impossible to be obtained without adequately taking into account the relativistic effects and the electron correlations together. Therefore, even for the intermediate-Z elements （e.g. Na with Z = 11）, the relativistic effects （mainly the spin-orbit interactions） should not be neglected.     

A Theoretical Study of Super-Excited States of F2

In the framework of quantum defect theory, we study super-excited states of F2 molecules which can dissociate into F^＋ （^3P2,1,0） and F^-（^1 So） ion-pair. Based on our calculation, we present a vibrational resolved assignment of the high precision photofragment yield spectra for F^- from the F2 ion-pair production.     

A Theoretical Study of Photoabsorption Cross Sections of Na^＋ 2

In the framework of quantum defect theory, we calculate photoabsorption cross sections of Na^＋ 2. Based on our calculations, there is an absorption window in the photoabsorption cross sections of Na^＋ 2. and more than one bump above the absorption window. The calculated photoabsorption cross sections provide an explanation for the abnormal bump in the experimental measurements of Hudson, which is a long-standing experimental puzzle.     

电子碰撞激发截面与速率(Ⅰ)——自旋守恒的激发过程

根据广义振子强度密度的通道特性和等电子系列的准标度关系,Bethe公式中相应的参数(即Bethe物理参数组)也具有同样的特性,利用Bethe物理参数组可容易地由Bethe公式计算得到自旋守恒过程的截面。本文定义精确的截面与Bethe截面之比为校正函数,在50％精度内校正函数显示了较好的普适性,由此可以计算自旋守恒的电子碰撞激发过程的截面与速率,这里,各种激发过程包含由电子碰撞而跃迁至无限个激发末态的过程——形成所谓的激发通道。 关键词：     

1,2-苯并噻嗪类化合物的合成及抗肿瘤活性研究

根据拼合原理,设计合成了一系列全新的具有拉帕替尼和诺拉替尼分子片段的1,2-苯并噻嗪类化合物,其结构均经IR、1H NMR、13C NMR和MS确证。考察所合成化合物的体外抗肿瘤细胞(A549,MCF-7)活性,结果表明,所合成的化合物对肿瘤细胞增殖均有一定的抑制活性,并强于阳性对照药吉非替尼和美洛昔康。     

Finite Space Complete Basis Method： Precision Computation of High-Resolutior Spectrum near Ionization Threshold

A new method is proposed to describe quantum dynamical processes in finite space by using of a set ofdiscretized complete bases. In this method, the finite space complete basis is obtained by solving the self-consistent field equation with reflecting boundary conditions. Hence, both negative and positive orbital energies can be obtained. Such method can be used in systems which involve dynamics only in the reaction zone, i.e., in a finite space. To illustrate the validity of the method, we present two examples： theoretical calculation of the high excited states spectra including the continuum of sodium and barium.