摘要
离子与分子碰撞是涉及复杂电子关联效应、多通道耦合效应的多体反应动力学过程,具有重要的科学研究意义,其过程广泛存在于多个领域,一直以来备受关注.在碰撞参数模型的半经典理论框架内,以几种典型分子(线性分子、平面分子和立体分子)分别作为靶分子,固定入射离子的初始速度方向,根据靶分子结构的对称性相对于入射离子速度方向的空间取向,设计离子与分子碰撞的空间构象,并结合球坐标的角度参数将方法推广至离子与对称性较低的靶分子碰撞的普遍情况.最后,以质子与一氧化碳分子碰撞的含时密度泛函理论模拟结果为例,分析5种碰撞空间构象下的电子俘获概率随碰撞参数的变化规律.
Heavy particle collisions are the multi-body reaction dynamics processes including complicated effects of electron correlation and multi-channel coupling,which have important significance to scientific research.The processes widely exist in many fields receiving much attention.In the frame of semi-classical theory combined with impact parameters,several typical molecules(linear molecule,planar molecule and stereoscopic molecule)are served as targets respectively.With the fixed initial velocity direction of incident ion,the spatial conformation of ion-molecule collision is designed according to the spatial orientation of target molecule respective to the velocity direction of incident ion.The above method is generalized to the case of the collision between ion and low-symmetric molecule by the angle parameters of spherical coordinates.Finally,the simulation results of the collision between proton and carbon monoxide by the time-dependent density functional theory are served as a sample to illustrate the variation tendency of electron capture probability depending on the impact parameters under the five collision spatial conformations.
作者
洪许海
刘博文
徐恩慧
田洪泽
赵爽
胡木宏
HONG Xuhai;LIU Bowen;XU Enhui;TIAN Hongze;ZHAO Shuang;HU Muhong(School of Physics and Electronic Technology,Liaoning Normal University,Dalian 116029,China)
出处
《辽宁师范大学学报（自然科学版）》
CAS
2020年第1期33-38,共6页
Journal of Liaoning Normal University:Natural Science Edition
基金
国家自然科学基金资助项目(11804136
11774344
11774030)
辽宁省教育厅科学技术研究青年项目(L201783636)
辽宁师范大学教师指导本科生科研训练项目(CX201902091)
关键词
重粒子碰撞
离子与分子碰撞
空间构象
分子对称性
分子取向
heavy particle collision
ion-molecule collision
spatial conformation
molecule symmetry
molecule orientation
