Time-dependent quantum study of H(2S) + FO(2n) OH(2n) + F(2P) reaction on the 1 3A' and 13A''states

Abstract

The dynamics of the H(2S) + FO(2?) ? OH( 2?) + F(2P) reaction on the adiabatic potential energy surface of the 13A? and 13A? states is investigated. The initial state selected reaction probabilities for total angular momentum J = 0 have been calculated by using the quantum mechanical real wave packet method. The integral cross sections and initial state selected reaction rate constants have been obtained from the corresponding J = 0 reaction probabilities by means of the simple J-Shifting technique. The initial state-selected reaction probabilities and reaction cross section do not manifest any sharp oscillations and the initial state selected reaction rate constants are sensitive to the temperature. © 2010 Wiley Periodicals, Inc.