He原子与NO相互作用势及碰撞微分截面的研究

摘要

用量子力学从头算方法深入研究了He原子与NO分子的相互作用势，根据精确计算相互作用势的方法，选用CCSD（T）／6—311＋＋G（3dr，2pd）方法和基组，同时采用了Boys和Bernardi提出的FullCouter-poise方法，消除了计算中的基组重叠误差（BSSE），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，得出了较为准确的He—NO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，在此基础上计算得出了He原子同位素与NO分子的碰撞的微分截面的规律。%In this paper, the ab initio quantum mechanics method is used for a further investigation of the inter- aetional potential energy functions of He atom and NO. According to the accurately calculation method of interaction potential, the He -NO interactional potential energy functions was obtained by using QCISD(T)/6 -311 + + G( 3d f, 2pd) with Boy and Bernardi Full Couterpoise to eliminate the basis set superposition error (BSSE). The calculated differential cros sections of He - NO collision is in good agreement with the experiment data. The rule of differential cross sections of He isotope collides with NO has been derived.