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

Basile F. E. Curchod | Zendy; Clemens Rauer | Zendy; Philipp Marquetand | Zendy; Leticia González | Zendy; Todd J. Martı́nez | Zendy

Open Access

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

Author(s) -

Basile F. E. Curchod,

Clemens Rauer,

Philipp Marquetand,

Leticia González,

Todd J. Martı́nez

Publication year - 2016

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4943571

Subject(s) - intersystem crossing , diabatic , ab initio , excited state , physics , coupling (piping) , hamiltonian (control theory) , statistical physics , quantum mechanics , adiabatic process , materials science , mathematics , mathematical optimization , singlet state , metallurgy

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

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