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Theoretical study of photoinduced ring-opening in furan

Abstract : The potential energy surfaces (PESs) of the two lowest excited singlet states of furan [correlating with the Rydberg A2(3s) and valence B2(V) states at the C2v ground-state molecular configuration] have been studied in some detail with regard to the photoinduced ring-opening reaction. The surfaces have been characterized in terms of their stationary points and points of minimum energy conical intersections along the ring-opening pathway. The optimization of the geometrical parameters has been performed with the equation of motion coupled cluster singles and doubles method. The ab initio PESs have been modeled by energy grids and Taylor series. The resulting 11-dimensional PESs reproduce the ab initio results to a good accuracy and can be used in dynamical calculations.
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https://hal.archives-ouvertes.fr/hal-00529618
Contributor : Fabien Gatti <>
Submitted on : Tuesday, October 26, 2010 - 10:30:37 AM
Last modification on : Tuesday, May 28, 2019 - 2:06:10 PM

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E. V. Gromov, A. B. Trofimov, Fabien Gatti, Horst Köppel. Theoretical study of photoinduced ring-opening in furan. Journal of Chemical Physics, American Institute of Physics, 2010, 133, pp.164309. ⟨10.1063/1.3493451⟩. ⟨hal-00529618⟩

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