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

Basile F E Curchod, Clemens Rauer, Philipp Marquetand, Leticia González, Todd J. Martínez

Research output: Contribution to journalArticle (Academic Journal)

48 Citations (Scopus)

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.

Original languageEnglish
Article number101102
JournalJournal of Chemical Physics
Volume144
Issue number10
DOIs
Publication statusPublished - 14 Mar 2016

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