Journal
CHEMICAL PHYSICS
Volume 259, Issue 2-3, Pages 181-191Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0301-0104(00)00203-2
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Ab initio calculations of reaction paths and potential-energy profiles of excited states are reported for the model systems malonaldehyde, pyrrole and chlorobenzene. In all three cases, optically dark singlet states of pi sigma* character have been found, which are repulsive with respect to an appropriate reaction coordinate. The resulting surface crossings with (1)pi pi* states and/or the electronic ground state, which are symmetry allowed for the planar systems, are converted into conical intersections by out-of-plane modes of appropriate symmetry. It is argued that conical intersections of this type are a common phenomenon in planar organic molecules with heteroatoms and may dominate the photochemistry of these systems. (C) 2000 Elsevier Science B.V. All rights reserved.
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