10.1021/ja049801i.s001
Xinchuan Huang
Xinchuan
Huang
Bastiaan J. Braams
Bastiaan J.
Braams
Stuart Carter
Stuart
Carter
Joel M. Bowman
Joel M.
Bowman
Quantum Calculations of Vibrational Energies of H<sub>3</sub>O<sub>2</sub><sup>-</sup> on an ab Initio
Potential
American Chemical Society
2004
messenger experiments
200 cm
vibrational energies
H 3 O 2
MULTIMODE
energy surface
oxygen atoms
hydroxyl groups
quantum Calculations
Vibrational Energies
hydrogen atom
ab Initio
2004-04-28 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Quantum_Calculations_of_Vibrational_Energies_of_H_sub_3_sub_O_sub_2_sub_sup_sup_on_an_ab_Initio_Potential/3341656
We report a full-dimensional potential energy surface for H<sub>3</sub>O<sub>2</sub><sup>-</sup>, based on fitting 66,965 ab initio electronic energies. A major feature of this potential is a barrier of roughly 200 cm<sup>-1</sup> to internal rotation of the two hydroxyl groups about a line connecting the two oxygen atoms and the bridging hydrogen atom. The potential is used in calculations of vibrational energies, performed with the “Reaction Path” version of the code “MULTIMODE”. The results are compared to recent infrared messenger experiments and are used to propose interpretations of the experimental results.