Accurate three-dimensional time-dependent quantum dynamic calculations for the N+OH reaction on the 3A″ PES were performed for the first time. The calculated initial state-selected total reaction probabilities were found to be dominated by resonance structures, and the lifetime of the resonance is in the subpicosecond time scale. The energy and state resolved reaction probabilities indicate that the probabilities are not strongly dependent either on translational energy or on the initial rotational and vibrational states. The integral reaction cross sections from the ground state were also calculated.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry