苯与PtH分子间电子相互作用的理论研究  

Theoretic study on the intermolecular electronic interaction between benzene and PtH molecules

作　　者：钟正坤[1] 张莉[2] 孙颖[1] 陈银亮[1] 朱正和[2] 

机构地区：[1]中国工程物理研究院核物理与化学研究所,四川绵阳621900 [2]四川大学原子分子物理研究所,四川成都610065

出　　处：《原子与分子物理学报》2004年第4期632-636,共5页Journal of Atomic and Molecular Physics

基　　金：中国工程物理研究院科学技术基金资助课题(20030867)

摘　　要：采用从头算法在B3LYP水平分别对苯和PtH分子单体及其分子复合物体系(苯-PtH)进行了几何结 构优化和振动频率计算,得到了3种苯-PtH分子复合物构型,研究了苯与PtH分子间相互作用对Pt-H 键振动频率的影响,并得出了苯与PtH分子之间的相互作用能。Geometry optimization for the C6H6 and PtH molecules and their molecular complex C6H6-PtH was carried out on the B3LYP level. It was found that there are three different stationary geometric structures for the C6H6-PtH molecular complex and their Pt-H bond frequencies were calculated on the same level. Intermolecular interaction energies between C6H6 and PtH molecules were obtained and the values of the Pt-H bond frequency shift for the C6H6-PtH molecular complex were given by comparing with the PtH molecule.

关 键 词：从头算 苯-PtH分子复合物体系 相互作用能 

分 类 号：TL278[核科学技术—核燃料循环与材料] TQ131.11[化学工程—无机化工]