Intermolecular Interaction Potential Surface of the He2F- Complex

Chem. J. Chinese Universities

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Intermolecular Interaction Potential Surface of the He₂F^- Complex

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

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

Abstract

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^-

CLC Number:

O641

TrendMD:

SUN Xiao-Ying, WANG Qin, LI Zhi-Ru*, WU Di, SUN Chia-Chung, TANG Au-Chin. Intermolecular Interaction Potential Surface of the He₂F^- Complex[J]. Chem. J. Chinese Universities, doi: .

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Intermolecular Interaction Potential Surface of the He₂F^- Complex

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