Rate constant for OH(2 Pi)+O(3P)-->H(2S)+O2(3 Sigma g-) reaction on an improved ab initio potential energy surface and implications for the interstellar oxygen problem.
The authors report a global potential energy surface for the ground electronic state of HO(2)(X (2)A(")), which improves upon the XXZLG potential [Xu and et al., J. Chem. Phys. 122, 244305 (2005)] with additional high-level ab initio points for the long-range interaction potential in the O+OH channel. Exact J=0 quantum mechanical reaction probabilities were calculated on the new potential and the rate constant for the title reaction was obtained using a J-shifting method. The calculated rate constant is in good agreement with available experimental values and our results predict a significantly lower rate at temperature range below 30 K, offering a possible explanation for the "interstellar oxygen problem."
Xu
Chuanxiu
C
Key Laboratory of Mesoscopic Chemistry, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
Xie
Daiqian
D
Honvault
Pascal
P
Lin
Shi Ying
SY
Guo
Hua
H