CAJ | 학술논문

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.
의합재대칭성필배미우이론(SAPT)수평하정학계산적HF분자재3개불동핵간거시적상호작용능,획득료He-HF복합물적해석진전세능면;저개세능면여현유적이론세부합득흔호.재차세능면상,사용밀우근사계산료He-HF팽당능량종160 cm-1도694 cm-1범위내적분파절면,병채용반경전방법상세토론료장정흡인화단정각향이성상호작용대탄성화비탄성분파절면적영향.
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.