TY - JOUR
T1 - Ab initio study of the catalytic effect of H2O on the self-reaction of HO2
AU - Zhu, Rongshun
AU - Lin, Ming-Chang
PY - 2002/3/12
Y1 - 2002/3/12
N2 - The catalytic enhancement effect of H2O on the self-reaction of HO2 has been studied at the G2M//B3LYP/6-311G(d,p) level of theory. The lowest channel producing O2 (1Δ) was also calculated at the CAS(12,12)/6-311G(d,p)//CAS(2,2)/6-31G(d) level. Comparing with the results for the reaction without H2O, we note that the H2O molecule catalytically reduces the barrier for O2 (1Δ) formation by 1-3 kcal/mol and those for the formation of the ground state O2 and O3 by as much as 6-7 and 4-8 kcal/mol, respectively. Significantly, O3 formation becomes competitive with the formation of O2.
AB - The catalytic enhancement effect of H2O on the self-reaction of HO2 has been studied at the G2M//B3LYP/6-311G(d,p) level of theory. The lowest channel producing O2 (1Δ) was also calculated at the CAS(12,12)/6-311G(d,p)//CAS(2,2)/6-31G(d) level. Comparing with the results for the reaction without H2O, we note that the H2O molecule catalytically reduces the barrier for O2 (1Δ) formation by 1-3 kcal/mol and those for the formation of the ground state O2 and O3 by as much as 6-7 and 4-8 kcal/mol, respectively. Significantly, O3 formation becomes competitive with the formation of O2.
UR - http://www.scopus.com/inward/record.url?scp=0037066025&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(02)00063-5
DO - 10.1016/S0009-2614(02)00063-5
M3 - Article
AN - SCOPUS:0037066025
SN - 0009-2614
VL - 354
SP - 217
EP - 226
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -