Communications: Direct dynamics study of the O(3P) + C2H2 reaction: Contribution from spin nonconserving route

The importance of intersystem crossing dynamics for the O(P-3) + C2H2 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(P-3) + C2H2 reaction, despite small spin-orbit coupling constant values (<70 cm(-1)). (C) 2010 American Institute of Physics. [doi:10.1063/1.3454727]