He-HF振转相互作用势及其散射动力学

He-HF振转相互作用势及其散射动力学 AVib-Rotational Interaction Potential and Scattering Dynamics of Helium Atoms with Hydrogen Fluoride Molecules 余春日 YU Chunri1 1 first-author 宋晓书 SONG Xiaoshu2 2 史守华 SHI Shouhua3 3 安庆师范学院物理与电气工程学院 安庆师范学院物理与电气工程学院 School of Physics and Electric Engineering,Anqing Teachers College School of Physics and Electric Engineering,Anqing Teachers College 贵州师范大学物理与电子科学学院 贵州师范大学物理与电子科学学院 School of Physics and Electronic Sciences,Guizhou Normal University School of Physics and Electronic Sciences,Guizhou Normal University 安徽大学物理与材料科学学院 安徽大学物理与材料科学学院 School of Physics and Material Science,Anhui University School of Physics and Material Science,Anhui University 本文拟合在对称性匹配微扰理论（SAPT）水平下计算的He-HF范德瓦耳斯复合物的相互作用能,获得了He-HF解析振转相互作用势.这个势能面（HF分子的键长取平衡核间距0.091696nm）上存在两个线性极小,即He-HF和He-FH构型,He原子到HF质心的距离分别为0.319nm和0.296nm,键能分别为-38.33cm-1和-33.62cm-1.在此势能面上使用密耦方法计算了碰撞能量分别为480,1000,1500,2000和2500cm-1时的积分截面和分波截面,发现振转相互作用势的精确性不仅表现在它与Lovejoy等人提出的经验势符合较好,而且还复制了碰撞能量为480cm-1时的实验态-态积分截面.在此基础上,进一步讨论了分波截面随碰撞参数的变化趋势以及振转势能面对弹性和非弹性分波截面的影响. An analytic vib-rotational interaction potential of the He-HF van der Waals complex is presented by fitting a considerable number of interaction energies evaluated at symmetry-adapted perturbation theory （SAPT）.For the balance internuclear distance （0.091 696 nm） in the HF subunit the potential is characterized by two linear minima,i.e.,He-HF and He-FH,with distances from the He atom to the HF centre of mass of 0.319 nm and 0.296 nm and binding energies of-38.33 and-33.62 cm-1,respectively.The vib-rotational potential is used to compute the integral and partial cross sections （PCSs） using close-coupling method at the collision energies of 480,1 000,1 500,2 000 and 2 500 cm-1,respectively.It is found that the vib-rotational potential,which is already shown to be accurate in a comparison with the empirical potential of Lovejoy and Nesbitt [LoVejoy C M and Nesbitt D.J.J.Chem.Phys.,1990,93（8）:5387 5 407],reproduces experimental state-to-state integral cross sections （ICSs） for the collision energy of 480 cm-1 as well.Further more,the tendency of PCSs varying with collision parameter and the influence of the vib-rotational PES on the elastic and inelastic PCSs are discussed. 振转势能面 散射动力学 He-HF复合物 vib-rotational potential energy surface scattering dynamics HF-He complex 10.14188/j.1671-8836.2010.06.002 O561.5 国家自然科学基金资助项目（10974139）;安徽省高校省级自然科学研究重点项目（KJ2010A227） 2010-06-01 2021-04-01 6 56