화학공학소재연구정보센터
Journal of Chemical Physics, Vol.111, No.14, 6322-6332, 1999
Interpolated potential energy surface and reaction dynamics for O(P-3)+H-3(+)((1)A(1)(')) and OH+((3)Sigma(-))+H-2((1)Sigma(+)(g))
An ab initio potential energy surface for the triplet state of OH3+ has been constructed at the MP2/6-311G(2d,p) level of theory. Classical simulations of the title collisions have been carried out to evaluate the rate coefficients for three reactions, including H-3(+)+O --> H2O++H. Examination of the singlet-triplet energy gap across the triplet surface has shown no evidence for significant surface crossing effects on the dynamics.