Vibrations Drive Ultrafast Intersystem Crossing
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Vibrations Drive Ultrafast Intersystem Crossing of a Photoexcited Cr(III) Complex
arXiv:2606.02917v1 Announce Type: new Abstract: The Cr(III) coordination complex serves as an archetypical 3d transition metal system for probing ultrafast excited-state dynamics with spin conversion due to its intrinsic intersystem crossing (ISC) pathway, $^{4}T_{2g} \rightarrow ^{2}E_{g}$, upon photoexcitation. Here we conduct ab initio molecular dynamics simulations in the $^{4}T_{2g}$ state of a model Cr(III) coordination complex, followed by analyses of multireference electronic...