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Durham University

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Publication details for Dr Basile Curchod

Curchod, Basile F. E., Rauer, Clemens, Marquetand, Philipp, Gonzalez, Leticia & Martinez, Todd J. (2016). Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes. Journal of Chemical Physics 144(10): 101102.

Author(s) from Durham

Abstract

Full multiple spawning is a formally exact method to describe the excited-state dynamics of molecular systems beyond the Born-Oppenheimer approximation. However, it has been limited until now to the description of radiationless transitions taking place between electronic states with the same spin multiplicity. This Communication presents a generalization of the full and ab initio multiple spawning methods to both internal conversion (mediated by nonadiabatic coupling terms) and intersystem crossing events (triggered by spin-orbit coupling matrix elements) based on a spin-diabatic representation. The results of two numerical applications, a model system and the deactivation of thioformaldehyde, validate the presented formalism and its implementation.