氦原子与卤族氢化物分子相互作用势的研究

Interactional potential of helium atom and hydrogen halide molecules

根据ab initio计算构造的拟合势研究了He-HF,HCl,HBr三个系统的微分散射截面,并与实验测量值比较.结果表明:该计算方法可以得到较为准确的相互作用势;随着卤族原子半径的增大,在0°时,相互作用势最小值变浅,势阱位置向远处移动,更多的是各向异性性质;180°时,相互作用势最小值变深,势阱位置也同时向远处移动,表现出更多的各向同性;每个系统在T型结构下的势阱深度比线型结构下均要浅;卤族原子半径变大,反而表现出更多的球对称性,并且从各向异性势的径向系数,可以明显看出V1,V2,V3,···相对于V0的贡献是在逐渐减小的,这对理解激发态动力学的研究有着很重要的参考价值.

According to ab initio calculations, the differential scattering cross sections between He and HE HCl, HBr are calculated and compared with experimental data. The results show that the calculation method can calculate comparatively accurate interactional potential. As halogen atom radius increases, at 0°, the minimum of interactional potential shallows, the position of potential well moves into the distance, and anisotropic property becomes prominent, while at 180°, the minimum of interactional potential depens, the position of potential well moves into the distance, and the isotropic property becomes obvious. The potential well depth under T structure is larger than that of linear structure. With the increases of halogen atoms radius, a more spherical symmetry is exhibited, and it can be seen obviously that contributions of radial coefficients V0, V1,V2,V3, . decrease gradually, which is important to understand the study of excited state dynamics.