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中文摘要：
首先用BFW势函数形式拟合了在CCSD（T）/aug-cc-pVQZ理论水平下计算的He-HCl相互作用能数据,获得了He原子与HCl分子相互作用的各向异性势;然后采用CC近似方法计算了He-HCl碰撞体系的微分散射截面和分波散射截面,并总结了分波散射截面的变化规律.结果表明,拟合势不但表达形式简洁,而且较好地描述了He-HCl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.
英文摘要：
In this paper, an anisotropic intermolecular potential of the He-HC1 complex has been obtained by utilizing the BFW analytic function to fit the intermolecular energy data, which have been calculated at the theoretical level of the single and double excitation coupled-cluster method with noniteractive perturbation treatment of triple excitation CCSD （T）. Then the differential and partial scattering cross sections for collisions between He atoms and HCl molecules have been calculated by using CC（ Close- Coupling） approximation method. Finally, the law governing the changes of the partial scattering cross sections has been given. This study shows that the fitted anisotropic intermolecular potential not only possesses the advantage of a simpler function form but also offers a better description of the characteristic of interaction in He-HCl 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.
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