Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/4780
Title: Relationship between Photoisomerization Path and Intersection Space in a Retinal Chromophore Model
Authors: Annapaola, Migani
Michael A., Robb
Olivucci, Massimo 
Issue Date: 2003
Project: None 
Journal: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Abstract: 
A low-lying segment of the intersection space (IS) between the excited-state and the ground-state energy surfaces of a retinal chromophore model has been mapped using ab initio CASSCF computations. Analysis of the structural relationship between the computed IS cross-section and the excited state Z → E isomerization path shows that these are remarkably close both in energy and in structure. Indeed, the IS segment and the Z → E path remain roughly parallel and merge only when the double bond reaches a 70° twisting. This finding supports the idea that, in certain chromophores, a more extended segment of IS, and not a single conical intersection, contributes to the decay to the ground state.
Description: 
49666
URI: http://hdl.handle.net/20.500.12779/4780
ISSN: 0002-7863
DOI: 10.1021/ja027352l
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