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Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3B(1) and (1)A(1) States of GeH2

TitleAb Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3B(1) and (1)A(1) States of GeH2
Publication TypeJournal Article
Year of Publication2016
AuthorsFedorov, DA, Pruitt, SR, Keipert, K, Gordon, MS, Varganov, SA
JournalJournal of Physical Chemistry A
Volume120
Pagination2911-2919
Date Published05
Type of ArticleArticle
ISBN Number1089-5639
Accession NumberWOS:000375968800016
Keywordschemistry, electronic-transitions, ethylene, kinetics, molpro, package, photochemistry, physics, quantum molecular-dynamics, triplet, validation, Xanthone
Abstract

1) states of GeH2. The potential energies and gradients were obtained at the CASSCF(6,6)/6-31G(d) level of theory. The spin orbit coupling matrix elements were calculated with the configuration interaction method using the two electron Breit Pauli Hamiltonian. The excited B-3(1) state lifetime and intersystem crossing rate constants were estimated by fitting the AIMS state population with the first-order kinetics equation for a reversible unimolecular reaction. The obtained rate constants are compared with the values predicted by the statistical nonadiabatic transition state theory with transition probabilities calculated using the Landau-Zener and weak coupling formulas.

DOI10.1021/acs.jpca.6b01406
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Alternate JournalJ. Phys. Chem. A