He-AlH碰撞体系分波截面的理论计算

用量子化学从头计算的单双迭代，包含非迭代三重激发微扰的耦合簇CCSD（T）方法和相关一致基组aug—CC—pV5Z，并采用了3s3p2dlflg基集的高斯键函数，计算THe—AlH复合物体系的相互作用势，构造了刚性转动模型的函数形式。然后用密耦方法计算了He原子低能入射时与基态AlH分子碰撞的分波截面。计算结果表叽总分波截面呈有规律的散射振荡是由强排斥势产生的，在较强的排斥作用区域，才能产生最大的转动激发。。

Theoretical calculation of the partial cross section for the He-A1H system

The intermolecular potential energy surface for He-AIH complex has been calculated by calculation method of ab initio--single and double iteration in quantum chemistry and CCSD（T） approach which is non- iterative and has three excited perturbation with a large basis set containing the correlation-consistent basis set aug-cc-pV5Z and the bond function set 3s3p2dlflg. Thus the function of rigid rotation model has been constructed. The integral cross section for collsion between the ground state of AIH molecules and helium atoms in low-energy incidence has been calculated with close-coupling method. Total partial cross section presenting a regular scattering vibration is due to the strong repulsive potential. The greatest rotational excitation is produced when the model is placed in a strong repulsive interaction area.