A time-dependent wave packet method has been employed to compute initial state-specific total reaction probabilities for the benchmark reaction H 2 + OH → H2O + H on the modified Schatz-Elgersman potential energy surface which is derived from ab initio data. In our quantum treatment, the OH bond length is fixed but the remaining five degrees of freedom are treated exactly in the wave packet calculation. Initial state-specific total reaction probabilities for the title reaction are presented for total angular momentum J=0 and the effects of reagents rotation and H2 vibration on reaction are examined.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry