He原子与CN分子相互作用势的理论研究

A theoretical study on interaction potential energy surface of He-CN

本文用量子力学从头算方法深入研究了He原子与CN分子的相互作用势,采用QCISD(T)/AUG-CC-PVTZ方法和基组,同时考虑了Boys和Bernardi提出的Full Couterpoise方法,消除了计算中的基组重叠误差(BSSE),通过不同相互作用势比较,得出MS(Maitland-Smith)为准确的He-CN体系相互作用势的解析表达式.并进一步讨论了不同碰撞能量时He原子与CN分子的碰撞的微分截面的变化规律.

In this paper, the ab initio quantum mechanics method is used to investigate further the inter actional potential energy functions of He and CN. By means of different methods and basis sets, the en- ergy data in the space have been calculated. Finally the accurate He--CN interactional potential energy functions were obtained by using QCISD（T）/AUG--CC-PVTZ with Boy and Bernardi s Full Couter poise to eliminate the basis set superposition error （BSSE）. MS （Maitland-Smith） potential is the accu rate analytical expression for He--CN interaction system compared with the other interaction potentials. The rule of differential cross sections of He--CN collision at different collision energies has been derived.