高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

He2F-体系的分子间相互作用势能面

孙晓颖, 王钦, 李志儒, 吴迪, 孙家锺, 唐敖庆   

  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
  • 收稿日期:2006-04-26 修回日期:1900-01-01 出版日期:2007-05-10 发布日期:2007-05-10
  • 通讯作者: 李志儒

Intermolecular Interaction Potential Surface of the He2F- Complex

SUN Xiao-Ying, WANG Qin, LI Zhi-Ru*, WU Di, SUN Chia-Chung, TANG Au-Chin   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry Jilin University, Changchun 130023, P. R. China
  • Received:2006-04-26 Revised:1900-01-01 Online:2007-05-10 Published:2007-05-10
  • Contact: LI Zhi-Ru

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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 0.334 nm, He…He 的距离是 0.295 nm, ∠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-1.727 kJ/mol.

关键词: 相互作用势能面, 从头算方法, 三体相互作用能, He2F-

Abstract: 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 ΔE is -1.727 kJ/mol at CCSD(T)/ d-aug-cc-pVTZ level.

Key words: Interaction potential surface, Ab initio calculation, Three-body interaction energy, He2F-

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