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Analysis Of Localized Diabatic States Beyond The Condon Approximation For Excitation Energy Transfer Processes, Ethan Alguire, Shervin Fatehi, Yihan Shao, Joseph E. Subotnik

Chemistry Faculty Publications and Presentations

In a previous paper [Fatehi, S.; et al. J. Chem. Phys. 2013, 139, 124112], we demonstrated a practical method by which analytic derivative couplings of Boys-localized CIS states can be obtained. In this paper, we now apply that same method to the analysis of triplet–triplet energy transfer systems studied by Closs and collaborators [Closs, G. L.; et al. J. Am. Chem. Soc.1988, 110, 2652]. For the systems examined, we are able to conclude that (i) the derivative coupling in the BoysOV basis is negligible, and (ii) the diabatic coupling will likely change little over the configuration space explored …