Global Many-body Potential Energy Surface of Ground State H2O+

Abstract

Abstract: Ground state H₂O⁺is an important intermediate in atmospheric and interstellar chemistry.An accurate global ab initio potential energy surface is presented for the ground state H₂O⁺molecular ion.The calculations were based on the externally contracted multi-reference configuration interaction method with all single and double excitations(EC-MRCISD) with cc-pVTZ basis.The surface was fitted as many-body function form suggested by Aguado and Paniagua and welLIndicates the behavior of the ground state H₂O⁺. The calculated results of energy changeSIn the dissociation reaction and the active energy of geometry-inverse reaction are coincident witHExperimental results.Besides, the data points were fitted to a polynomial force field, and analysis of normal vibration modes was performed.

Key words: H₂O⁺molecular ion, Potential energy surface, Vibration modes analysis

CLC Number:

O641

TrendMD:

ZHAI Gao-Hong, WANG Yu-Bin, SHI Ting, WEN Zhen-Yi . Global Many-body Potential Energy Surface of Ground State H₂O⁺[J]. Chem. J. Chinese Universities, 2003, 24(11): 2039.

References

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Global Many-body Potential Energy Surface of Ground State H₂O⁺

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