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Communications: Direct dynamics study of the reaction: Contribution from spin nonconserving route
15.M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, Revision E.01, Gaussian, Inc., Wallingford, CT, 2007.
19.M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
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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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