He-AlH碰撞体系分波截面的理论计算  

Theoretical calculation of the partial cross section for the He-AlH system

作　　者：庞礼军[1] 

机构地区：[1]贵州师范大学物理与电子科学学院,贵州贵阳550001

出　　处：《无线互联科技》2013年第11期127-130,共4页Wireless Internet Technology

基　　金：贵州省教育厅自然科学研究项目(20090147);贵州省科技厅与贵州师范大学联合基金(黔科合J字LKS[2010]06);贵州省科学技术基金(黔科合J字[2013]2211号)

摘　　要：用量子化学从头计算的单双迭代,包含非迭代三重激发微扰的耦合簇CCSD(T)方法和相关一致基组aug-cc-pV5Z,并采用了3s3p2d1f1g基集的高斯键函数,计算了He-AlH复合物体系的相互作用势,构造了刚性转动模型的函数形式。然后用密耦方法计算了He原子低能入射时与基态AlH分子碰撞的分波截面。计算结果表明:总分波截面呈有规律的散射振荡是由强排斥势产生的,在较强的排斥作用区域,才能产生最大的转动激发。。The intermolecular potential energy surface for He-AIH complex has been calculated by calculation method of ab initio--single and double iteration in quantum chemistry and CCSD（T） approach which is non- iterative and has three excited perturbation with a large basis set containing the correlation-consistent basis set aug-cc-pV5Z and the bond function set 3s3p2dlflg. Thus the function of rigid rotation model has been constructed. The integral cross section for collsion between the ground state of AIH molecules and helium atoms in low-energy incidence has been calculated with close-coupling method. Total partial cross section presenting a regular scattering vibration is due to the strong repulsive potential. The greatest rotational excitation is produced when the model is placed in a strong repulsive interaction area.

关 键 词：He-AlH 碰撞 散射截面 分波截面 

分 类 号：O561.5[理学—原子与分子物理]