Effect of reagent vibrational excitation on reaction S(3P) + D2 in 3A″ and 3A′ states

Time dependent wave packet method is applied to study the influence of reagent vibrational excitation on S + D2 reaction in the new adiabatic triplet 3A″ and 3A′ potential energy surfaces, respectively. The reaction probabilities and integral cross sections as a function of collision energies are presented. The v-dependent behavior of the integral cross sections on the two surfaces shows that the vibrational energy drives the reactivity more than the translational energy for this reaction. The comparison of the influences of vibrational excitation for different surfaces reveals that the vibrational energies of 3A′ state are more effective than that of 3A″ in enhancing integral cross sections. And the rotational excitation is also effective in enhancing the integral cross sections.