Interpolated potential energy surface and reaction dynamics for O(~3P) + H_3~+(~1A_1') and OH~+(~3#SIGMA#~-) + H_2(~1#SIGMA#_g~+)

摘要

An ab initio potential energy surface for the triplet state of OH_3~+ 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 -> H_2O~+. Examination of the singlet-triplet energy gap across the triplet surface has shown no evidence for significant surface crossing effects on the dynamics.