He_2F^-体系的分子间相互作用势能面

Intermolecular Interaction Potential Surface of the He_2F^- Complex

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.