Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics

The mechanism of ultrafast intersystem crossing in rhenium(I) carbonyl bipyridine halide complexes Re(X)(CO)3(bpy) (X = Cl, Br, I) is studied by exploring the structural deformations when going from Franck-Condon (FC) to critical geometries in the low-lying singlet and triplet excited states and by...

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Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 12; no. 5; p. 2335
Main Authors:	Harabuchi, Yu, Eng, Julien, Gindensperger, Etienne, Taketsugu, Tetsuya, Maeda, Satoshi, Daniel, Chantal
Format:	Journal Article
Language:	English
Published:	United States 10.05.2016
ISSN:	1549-9626, 1549-9626
Online Access:	Get more information
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