He-HBr碰撞体系各向异性相互作用势及微分散射截面的研究

基于在CCSD(T)/aug-cc-p VQZ理论水平下计算的He-HBr相互作用能数据,尝试用Huxley解析势函数构造了He原子与HBr分子相互作用的各向异性势模型;然后采用精确的量子密耦方法计算了碰撞能量为200 meV时,He原子和HBr分子碰撞的微分截面,获得了该碰撞体系的弹性微分截面和态-态转动激发微分截面随散射角变化的规律.研究表明:构造的势模型较好地描写了He-HBr系统相互作用的各向异性特征,对进一步研究原子与分子的相互作用有一定的参考价值.

Study of the anisotropic interaction potential and differential scattering cross sections for He-HBr system

An anisotropic interaction potential model for He-HBr system was built by employing the Huxley analytic potential function to fit the interaction energy data,which were computed at the theoretical level of the single and double excitation coupled-cluster method with noniterative perturbation treatment of triple excitation CCSD(T).Calculations were performed using the augmented correlation-consistent polarized quadruple zeta basis set(aug-cc-pVQZ).The differential cross sections(DCS) for collisions between He atoms and HBr molecules at the incident energy of 200 meV were calculated by applying accurate quantum close-coupling method.The law of the elastic and state-to-state rotational-excitation DCS varing with scattering angle were obtained.The research shows that the new potential model is more capable of describing the anisotropic characteristics of the interaction of HBr with He.Thus,the results have some reference value for probing the interaction of atoms and molecules.