Absolute Generalized Oscillator Strength Profiles of Rydberg Transitions in C2F6

Absolute generalized oscillator strengths (GOSs) for the two Rydberg excitations at 12.1 eV and 13.5 eV in C2F6 have been determined as functions of energy loss and momentum transfer (K) at impact energy of 2.5 keV. The GOS profiles for these two Rydberg transitions to 3p Rydberg orbital have the characteristic dipole-dominated shapes with a strong maximum at K=0.     

Absolute Generalized－Oscillator－Strength Measurement of C ls Preionization－Edge Electronic Excitations of C2F6

Absolute generalized oscillator strengths (GOSs) for the C l s preionization-edge transitions at 295.4eV and 297. 7eV in Perfluoroethane have been determined as functions of energy loss and momentum transfer (K) at impact energy of 2.5keV for the first time. The corresponding GOS profiles have been found to have the characteristic dipole-dominated shapes with a strong maximum at K=0. The spectral features can be interpreted in terms of transitions terminating at the σ^*(C-F) molecular orbital.     

核电荷分布对类氢原子基态能量计算的影响

在高斯型核电荷分布模型中,分别采用基于B样条的Notre Dame和Dual-Kinetic-Balance基组求解类氢体系的Dirac方程。通过对所得的基态能量和点电荷分布模型的结果以及实验测量值进行比较,发现核电荷分布效应对结果具有重要影响,其相对修正随原子序数Z的增加而逐渐显著。当Z=100时,相对修正能达到10^−3。并在近核区域给出了两种模型下计算的波函数。当Z增加时,波函数的差别也逐渐明显。不同于其他将B样条应用于电子与原子核的长程相互作用计算的工作,此工作成功地将B 样条方法推广到了短程相互作用的研究。     

SAC-CI方法研究甲基乙烯基硅酮分子激发态1 1A’’, 1 1A’, 2 1A’’结构与性质

采用对称性匹配簇/组态相互作用(symmetry adapted cluster－configuration interaction, SAC－CI)方法, 在6-311++g**基组水平上优化了甲基乙烯基硅酮分子的前三个单激发态1 1A’’, 1 1A’, 2 1A’’的平衡几何结构, 比较三个激发态的电荷分布, 最高占据轨道, 最低空轨道, 能隙等结构特性. 研究发现, 1 1A’ 态能隙差最小, 电子容易发生跃迁. 计算了三个单重激发态相应的振动光谱, 得出其振动模式. 从甲基乙烯基硅酮分子激发态结构特性, 电荷分布, 极强位置振动模式等方面分析了其断键机制.     

O(1D)+N2O→NO+NO反应的理论研究

应用三体模型及扩展的LEPS势能面(PES),对初始条件为(Ecol=55 kJ/mol,v=0,j=0)的O(1D)+N2O→NO+NO反应体系进行了准经典轨线(QCT)计算.根据计算结果对体系的势能面及反应机理进行详细的分析和讨论,较全面地研究了此反应体系的动力学特征.     

啁啾激光场中钾原子的激发

采用含时多态展开方法研究了高斯啁啾激光激发钾原子布局数跃迁的动力学过程,得到了不同激光脉冲强度、频率啁啾场中里德堡钾原子布局数跃迁,实现了布局数向目标态的跃迁.     

The theoretical study on the potential energy curves for X^1 ∑^＋, A^1 ⅡI and C^1 ∑^- states of SiO molecule

This paper applies the symmetry-aziapted-cluster/symmetry-adapted-cluster configuration-interaction （SAC/SACCI） method to optimize the structures for X^1∑^＋, A^1 Ⅱ and C^1 ∑^- states of SiO molecule with the basis sets D95＋＋, 6-311＋＋G and 6-311＋＋G^＊＊. Comparing the obtained results with the experiments, it gets the conclusion that the basis set 6-311＋＋G^＊＊ is most suitable for the optimal structure calculations of X^1.∑^＋, A^Ⅱ and C^1∑^- states of SiO molecule. The whole potential energy curves for these electronic states are further scanned by using SAC/6-311＋＋G^＊＊ method for the ground state and SAC-CI/6-311＋＋G^＊＊ method for the excited states, then use a least square method to fit Murrell~Sorbie functions, at last the spectroscopic constants and force constants are calculated, which are in good agreement with the experimental data.     

Hyperspherical Calculations on Electron Affinity and Geometry for Li^- and Na^-

Using a model potential to describe the interaction between the core and the valence electron, we perform hyperspherical calculations for electron affinity and geometry of the weakly bound Li^- and Na^- systems. In our calculation, channel functions are expanded in terms of B-splines. Using the special properties of B-splines, we make the knot distributions more precisely, characterizing the behaviour of channel functions. This improves the convergence greatly. Our results are in good agreement with the other theoretical and experimental values.     

核电荷分布对类氢原子基态能量计算的影响

在高斯型核电荷分布模型中,分别采用基于B样条的Notre Dame和Dual-Kinetic-Balance基组求解类氢体系的Dirac方程。通过对所得的基态能量和点电荷分布模型的结果以及实验测量值进行比较,发现核电荷分布效应对结果具有重要影响,其相对修正随原子序数Z的增加而逐渐显著。当Z=100时,相对修正能达到10^−3。并在近核区域给出了两种模型下计算的波函数。当Z增加时,波函数的差别也逐渐明显。不同于其他将B样条应用于电子与原子核的长程相互作用计算的工作,此工作成功地将B 样条方法推广到了短程相互作用的研究。