To study theoretically the relationship between the integral interference angle and the scat- tering angle in collisional quantum interference, the integral interference angle of atom- ^2П[case（a）] diatomic molecules system is described. To simulate the experiment theoretically, the theoretical model on collision-induced rotational energy transfer in an atom- ^2П[case（a）]diatom system is presented based on the first order Born approximation taking into account of the long-range interaction potential. For the ^2П electronic state in the Hund＇s case（a） diatom, the degree of the interference is discussed. The interference angles of collision-induced rotational energy transfer of CN（A^2П） in Hund＇s case（a） with He, Ne, and Ar are calculated quantitatively. The key parameters in the determination of integral interference angles are obtained.
Jian LiYan-qing NiYong-qing LiWei-li WangFeng-cai Ma
沙国河等人在CO(A1∏(v=0)～e3∑-(v=1))体系与He, Ne 和Ar碰撞诱导转动传能中首次观测到了量子干涉效应,并测量了干涉度.从理论上进一步研究原子-双原子分子体系碰撞诱导转动传能中量子干涉效应与转动量子数以及能量间隔的关系是十分必要的.我们考虑长程相互作用势,应用一级玻恩近似和直线轨迹近似,分别计算了CO(A1∏(v=0)～e3∑-(v=1))体系和He, Ne,Ar碰撞诱导转动传能中不同转动量子数以及不同能量间隔下的干涉角,得到了干涉角随转动量子数和能量间隔的变化趋势.这些结果对设计、分析这种类型的实验有一定的指导意义.
Metal-free indoline dyes for dye-sensitized solar cells were studied by employing quantum chemistry methods. Comparative study of the properties of both ground and excited states of metal-free indoline dyes for dye-sensitized solar cells revealed： （i） as the number of rhodanine rings increases, the energy difference between HOMO and LUMO decreases and there is a red shift in the absorption spectrum with the binding energy increased, and the transition dipole moment decreased; （ii） Based on an analysis of charge differential density, we observed that the charge and energy are transfered from the phenylethenyl to the indoline and rhodanine rings; （iii） The electron-hole coherences are mainly on the indoline and rhodanine rings, and the exciton sizes are 30 and 40 atoms for indoline dyes with one and two rhodanline rings, respectively. These results serve as a good example of computer-aided design in metal-free indoline dyes for dye-sensitized solar cells.
Here wc report calculation of the differential interference angles （including b≤p gild b≥p ） for singlet-triplet mixed states of Na2（A^1∑u^＋,ν=8-b^3∏0u,ν=14） system in collision with Na, in order to study the collision- induced quantum interference on rotational energy transfer in an atom-diatom system. The calculation is based on the first-order Born approximation of time-dependent perturbation theory, and the anisotropic Lennard-Jones intcraction potentials are also employed, The relationships between differential interference angle and impact parameter, including collision diameter and velocity, are obtained,
