Global analytical potential energy surfaces for HO2(X2A") based on high-level ab initio calculations.
Two global analytical potential energy surfaces for the HO2(X2A") system have been developed by fitting approximately 15,000 ab initio points at the icMRCI+Qaug-cc-pVQZ level of theory, using the reproducing kernel Hilbert space method. One analytical potential is designed to give a very accurate representation of the low energy range that determines the vibrational spectrum, while the other attempts to provide a fast and uniformly accurate potential function for reaction dynamics. The quality of the fitted potential functions is confirmed by good agreement of the (J=0) HO2 vibrational spectrum and (J=0) quantum reaction probability for the H+O2(ji=0,nui=0) reaction with those obtained using the spline fitted potential. Quasiclassical trajectory calculations carried out on the new potential energy surface provided the reaction probability with a zero impact parameter (b=0), which is in reasonably good agreement with the J=0 quantum results.
Xie
Daiqian
D
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China. dqxie@nju.edu.cn
Xu
Chuanxiu
C
Ho
Tak-San
TS
Rabitz
Herschel
H
Lendvay
György
G
Lin
Shi Ying
SY
Guo
Hua
H