Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4943571
Keywords
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Funding
- AMOS program within the Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, US Department of Energy
- Swiss National Science Foundation [P2ELP2_151927]
- University of Vienna
- Swiss National Science Foundation (SNF) [P2ELP2_151927] Funding Source: Swiss National Science Foundation (SNF)
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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 inter-system 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. (C) 2016 AIP Publishing LLC.
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