Full-dimensional quantal initial state-selected reaction probabilities (J=0) for the reaction OH(v=0,j=0)+CO(v=0,j=0)→CO2+H

摘要: Abstract We present six-dimensional (6D) quantum dynamics calculations of initial state-selected reaction probabilities for the OH( v =0, j =0) with CO( =0), total angular momentum J =0. The results are compared to five-dimensional (5D) in which potential was averaged over vibrational ground state wavefunction CO. 6D good overall agreement 5D up a collision energy E i 0.47 eV, but they exceed values at larger energies, by 40% =0.8 eV. Significant excitation CO fragment occurs ⩾0.4