A convenient set of vibrational coordinates for 2D calculation of the tunneling splittings of the ground state and some excited vibrational states for the inversion motion in H3O+, H3O−, and H3O

George A. Pitsevich,Alex E. Malevich,Alexander A. Kamnev

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy（2023）

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摘要

•Inversion tunneling in the H3O+ ion was analyzed by calculating the 2D PES.•The CCSD(T)/Aug-cc-pVTZ and CCSD(T)-F12/cc-pVTZ-F12 levels of theory were used.•An original set of two vibrational coordinates was used to simplify calculations.•Calculated splittings for the mode ν2 are in good agreement with experimental data.

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关键词

DVR,Explicitly correlated methods,H(3)O(−) anion,H(3)O• radical,Hydronium cation, H(3)O(+),PES,Tunneling, potential barriers

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