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He-HCl体系各向异性势及分波散射截面的理论研究

余春日 黄时中 凤尔银 汪荣凯 程新路 杨向东

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He-HCl体系各向异性势及分波散射截面的理论研究

余春日, 黄时中, 凤尔银, 汪荣凯, 程新路, 杨向东

Theoretical study of the anisotropic interaction potential and partial scattering cross sections for He-HCl system

Yu Chun-Ri, Huang Shi-Zhong, Feng Er-Yin, Wang Rong-Kai, Cheng Xin-Lu, Yang Xiang-Dong
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  • 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.
    In this paper, an anisotropic intermolecular potential of the He-HCl 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.
    • 基金项目: 国家自然科学基金(批准号:10574096),高等学校博士点专项科研基金(批准号:20020610001),国家安全重大基础研究项目(批准号:5134202-04)和安徽省教育厅自然科学基金资助的课题.
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出版历程
  • 收稿日期:  2005-12-30
  • 修回日期:  2006-01-26
  • 刊出日期:  2006-05-20

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