Ne-LiH体系势能面吸引阱对其散射动力学特征的影响

Study on dynamics of inelastic scattering of Ne with LiH

应用密耦方法，细致地讨论了Ne-LiH体系势能面的长程和高度各向异性的短程相互作用。对其非弹性散射动力学特征的影响．结果表明：①长程吸引和以排斥占优的短程相互作用在很窄的碰撞参数区域，相互竞争以至达到平衡，形成了暗度函数上明显的最小，并把势能面近似分隔为长程吸引和短程备向异性部分。②△j非弹性跃迁由这两部分共同作用产生。长程吸引势对△j=1，2的跃迁有重要的贡献。特别对前者约占总截面的30％．而△j≥3的跃迁则主要由短程的（排斥和吸引）相互作用决定。Ne原子从Li端以近共线方式接近LiH分子对产生△j=1的跃迁曩有利。以大于90°的Jacobi角接近则对较高△j的跃迁有利．③较低创的微分截面集中在30°的质心散射角内。△j=2～4呈现碰撞参数彩虹结构，△j=6，7表现出转动彩虹的特征．长程吸引对△j=1，2微分截面的贡献在10°散射角以内，对△j=1的跃迁，势能的短程部分近似为纯排斥性的。而从△j=2起，除短程排斥作用外，短程吸引部分的作用亦明显被反映。

The dose coupling calculation of rotationally inelastic collision of Ne with LiH is first performed, A recently computed ab initio potential energy surface is employed. State- to-state differential, partial and integral cross sections are calculated. The influence of the long-range, attractive and the short-range anisotropic interaction on the inelastic scattering dynamics are discussed in detail. The results in case of 500 cm^-1 collision energy shows： ① A perfect compensation between the short-range anisotropic, which is predominantly repulsive, and the long-range attractive interaction and cancel each other out result in a pronounced minimum in the opacity function. This minimum approximately divide potential surface into two parts mentioned above. ② both long-range attractive and short range anisotropic interaction are found to contribute to inelastic excitation of the low rotational states. In fact, for △j = 1 and 2, long-range attraction is the important but not exclusive excitation mechanism. Specially, attractive interactions are responsible for about 30% of the integral cross sections for △j = 1 excitation. As for △j≥3, whereas, scattering is dominated by short-range （repulsive and the attractive） interaction as if the long-range attraction hardly matter. It is of advantage to △j = 1 transition for Ne atom closing to the LiH molecule from the Li-side in the manner of approximate collinearity, and advantage to higher △j excitation for striking from Jacobi angle 〉90°. ③The differential cross sections for transitions with low △j are concentrated below 30°center-of-mass scattering angles. For △j = 2～4 it show prominent impact parameter rainbow but present the characteristic of rotational rainbow for △j = 6,7. Long-range attraction contribution to the angle distribution is only below 10° scattering angles for △j = 1 and 2. Shortrange interaction appears approximately pure repulsion for △j = 1, whereas presents the important influence of its attractive components besides its repulsive components for excitation △j≥2.