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American Institute of Physics, The Journal of Chemical Physics, 10(144), p. 101102, 2016

DOI: 10.1063/1.4943571

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Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes

Journal article published in 2016 by Basile F. E. Curchod ORCID, Clemens Rauer, Philipp Marquetand ORCID, Leticia González ORCID, Todd J. Martínez ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Full multiple spawning is a formally exact method to describe the excited-statedynamics 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.