Scattering matrix elements for the nonadiabatic collision B(2Pja)+H2(1sigma+,g,v,j) to B(2Pja)+H2(1sigma+,g,v',j').

摘要

Scattering matrix elements are calculated for the nonadiabatic inelastic collision B( Pja2 ) +H2( S+g1 , nu, j) ↔ B( Pj'a2 ) + H2( S+g1 , nu', j'). This calculation utilizes the effective potential energy surfaces for this collision generated by Garvin [1] along with a correction to the asymptotic H2 potential. Wavepackets are propagated on these surfaces using a split-operator propagator. This propagation yields correlation functions between reactant and product Moller states which are used to calculate the scattering matrix elements with the channel packet method [2]. These scattering matrix elements represent probability amplitudes for the collision to result in changes to the electronic fine structure and to the rotational and vibrational eigenstates of the H2 molecule over a range of energies, and are presented and discussed. They are also compared to previous work in which the hydrogen bond length was fixed at its equilibrium value. A method for approximating probability for the reaction B + H 2 → BH + H as a function of collisional energy is presented.