Communications: Direct dynamics study of the O(P3)+C2H2 reaction: Contribution from spin nonconserving route

Abstract

The importance of intersystem crossing dynamics for the O((3)P)+C(2)H(2) reaction is demonstrated in this work. A direct dynamics trajectory surface hopping method has been employed to study the intersystem crossing effects. Our study reveals that there is a significant contribution from the spin nonconserving route to the chemical dynamics of the O((3)P)+C(2)H(2) reaction, despite small spin-orbit coupling constant values (<70 cm(-1)).