摘要
首先用Huxley势函数拟合在RCCSD(T)/aug-cc-pVTZ+bf理论水平下计算的He-NO相互作用能数据,从而得到了He原子与NO分子相互作用各向异性势;然后用密耦近似方法计算了He-NO碰撞体系的总分波截面、弹性分波截面和非弹性分波截面,并总结了分波截面的变化规律.计算结果表明,拟合势较好地描述了He-NO系统相互作用的各向异性特征,利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题,对进一步研究原子与分子碰撞机理有一定参考价值.
An anisotropie intermolecular potential of the He - NO complex has been obtained by utilizing the Huxley analytic function to fit the intermolecular energy data, which have been calculated at the theoretical level of the RCCSD（T）/aug-cc-pVTZ＋ bf. Then the total partial cross sections, elastic partial cross sections and inelastic partial cross sections for collisions between He atoms and NO molecules have been calculated by using CC（Close-Coupling） approximation method. Finally, the law governing the changes of the partial cross sections has been given. The result shows that the fitted anisotropic intermolecular potential not only the advantage of a simpler function form but also offers a better description of the characteristic of interaction in He - NO system. At the same time, the difficult problem to determine the intermolecular potential parameters can be solved on the basis of the results of ab initio calculation for the collision systems. Therefore, the result obtained may be helpful for probing collision mechanism of atoms and molecules.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2006年第6期1105-1110,共6页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(10574096)
高等学校博士点专项科研基金(20050610010)
贵州省教育厅自然科学研究重点项目(黔教科2005105)
关键词
各向异性势
势能参数
密耦近似
分波截面
Anisotropic potential, potential parameters, close-coupling approximation, partial cross sections
