Quantum dynamics of Hð2S ÞYFOð2&Þ ! HFð1DYÞYOð3PÞ reaction on the 13A0 state

Abstract

The H(2S)+FO(2?) ? HF(1? +) + O(3P) reaction on the 13A? state potential energy surface is investigated using the quantum mechanical real wave packet method. The state-to-state and state-to-all reaction probabilities for total angular momentum J = 0 have been calculated. The probabilities for J>0 have been calculated by means of the simple J-shifting method. The initial state selected integral cross-sections and rate coefficients have been calculated. The state-to-state, state-to-all reaction probabilities and the reaction cross-section do not manifest any significant oscillations and the initial state selected reaction rate constants are sensitive to the temperature. © 2011 Taylor & Francis.