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/content/aip/journal/jcp/133/1/10.1063/1.3454727
2010-07-07
2016-12-08

Abstract

The importance of intersystem crossing dynamics for the 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 reaction, despite small spin-orbit coupling constant values .

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