Communication: a chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction.
We report a chemically accurate global potential energy surface for the HOCO system based on high-level ab initio calculations at ~35,000 points. The potential energy surface is shown to reproduce important stationary points and minimum energy paths. Quasi-classical trajectory calculations indicated a good agreement with experimental data.
Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
Jun
J
Li
Yimin
Y
Wang
Bin
B
Jiang
Jianyi
J
Ma
Richard
R
Dawes
Daiqian
D
Xie
Joel M
JM
Bowman
Hua
H
Guo