He_2F^-体系的分子间相互作用势能面  

Intermolecular Interaction Potential Surface of the He_2F^- Complex

作　　者：孙晓颖[1] 王钦[1] 李志儒[1] 吴迪[1] 孙家锺[1] 唐敖庆[1] 

机构地区：[1]吉林大学理论化学研究所理论化学计算国家重点实验室,长春130023

出　　处：《高等学校化学学报》2007年第5期960-963,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20573043;20503010)资助.

摘　　要：使用高水平的从头算CCSD(T)/aug-cc-pVTZ方法,经过Counterpoise校正,计算了He2F-体系的分子间相互作用势能面.在He2F-体系的相互作用势能面的最小值处,发现了一个等腰三角形的稳定结构.在这个结构中,He…F-距离是0.334nm,He…He的距离是0.295nm,∠HeF-He为52.5°.计算了此稳定结构的频率、相互作用能、二体相互作用能和三体相互作用能.在CCSD(T)/d-aug-cc-pVTZ水平下,相互作用能为-1.727kJ/mol.High level ab initio intermolecular interaction potential surfaces of a fluoride anion with two He atoms were obtained via CCSD（T） calculations. The computations include full counterpoise and employ large basis sets aug-cc-pVXZ（ X = D, T） and d-aug-cc-pVTZ. An isosceles triangular stable structure corresponding to the global potential minimum was found on the He2F^- interaction potential surface, where the He…F^- bond length is 0. 334 nm, the He…He bond length is 0. 295 nm and the bond angle HeF^- He is equal to 52.5°. The frequencies, the interaction energy, the pair and the three-body interaction energies were calculated at the global minimum. The interaction energy AE is -1. 727 kJ/mol at CCSD（T）/ d-aug-cc-pVTZ level.

关 键 词：相互作用势能面 从头算方法 三体相互作用能 He2F^- 

分 类 号：O641[理学—物理化学]