He原子与N_2分子相互作用势的理论研究

Theoretical study on He-N_2 interaction potential

用量子力学从头算方法深入研究了He原子与N2分子的相互作用势,用不同的方法和基组计算了该体系的各项异性相互作用势的单点能数据,得出了空间势能面的分布情况,并选定CCSD(T)/6-311++G(3df,2pd)方法和基组,同时采用了Boys和Bernardi提出的Full Couterpoise方法,消除了计算中的基组重叠误差,得出了较为准确的He-N2体系相互作用势的解析表达式.通过计算得到的微分截面与实验值符合较好,同时得出了不同碰撞能量时He原子与N2分子碰撞的微分截面的规律.

In this paper, the ab initio quantum mechanics method is used for further investigating the He-N2 interactional potential energy function. By means of different methods and basis sets, the energy data in space are calculated. Finally the accurate He-N2 inter- actional potential energy function is obtained by using QCISD（T）/6-31 1＋＋G（3df, 2pd） with Boy and Bemardi＇s Full Couterpoise to eliminate the basis set superposifion error. The calculated differential cross sections of He-N2 collision are in good agreement with the experimental data. The rules of differential cross sections of He-N2 collision at different collision energies are derived.