Communications: Direct dynamics study of the O((3)P)+C(2)H(2) reaction: Contribution from spin nonconserving route.
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)).
Rajak
Karunamoy
K
Department of Chemistry, Faculty of Science, Banaras Hindu University, Varanasi 221005, India.
Maiti
Biswajit
B