Communications: Direct dynamics study of the O (3P) + C 2 H2 reaction: Contribution from spin nonconserving route

Abstract

The importance of intersystem crossing dynamics for the O (3P) + C2 H2 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 (3P) + C2 H2 reaction, despite small spin-orbit coupling constant values (<70 cm-1P). © 2010 American Institute of Physics.