HF+He密耦散射的半经典研究

拟合在对称性匹配微扰理论(SAPT)水平下精确计算的HF分子在3个不同核间距时的相互作用能,获得了He-HF复合物的解析振转势能面;这个势能面与现有的理论势符合得很好.在此势能面上,使用密耦近似计算了He-HF碰撞能量从160 cm~(-1)到694 cm~(-1)范围内的分波截面,并采用半经典方法详细讨论了长程吸引和短程各向异性相互作用对弹性和非弹性分波截面的影响.

Semiclassical study of close-coupling approximations for scattering of HF + He

An analytic vib-rotational potential energy surface(PES)of the He-HF complex is obtained by fitting the intermolecular interaction energies,which have been accurately computed by symmetry-adapted perturbation theory(SAPT)for three internuclear distances in the HF subunit.For a broad range of He-HF configurations the fitted potential agrees very well with the existing theoretical potential.Quantum mechanical scattering calculations from the fitted potential are performed for the partial cross sections(PCSs)of HF in collisions with He atoms using the close-coupling approximations for collision energies between 160 and 694 cm-1.Then employing semiclassical approach,we discuss in detail the influence of the long-range attractive and the short-range anisotropic interactions on the elastic and inelastic PCSs.