A multi-sheeted three-dimensional potential-energy surface for the H-atom photodissociation of phenol

Ramesh, Sai G and Domcke, Wolfgang (2013) A multi-sheeted three-dimensional potential-energy surface for the H-atom photodissociation of phenol. In: FARADAY DISCUSSIONS, 163 . pp. 73-94.

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Abstract

Extending the previous work of Lan et al. J. Chem. Phys., 122, 224315 (2005)], a multi-state potential model for the H atom photodissociation is presented. All three ``disappearing coordinates'' of the departing H atom have been considered. Ab initio CASSCF computations have been carried out for the linear COH geometry of C-2v symmetry, and for several COH angles with the OH group in the ring plane and also perpendicular to the ring plane. By keeping the C6H5O fragment frozen in a C-2v-constrained geometry throughout, we have been able to apply symmetry-based simplifications in the constructions of a diabatic model. This model is able to capture the overall trends of twelve adiabats at both torsional limits for a wide range of COH bend angles.

Item Type:	Journal Article
Publication:	FARADAY DISCUSSIONS
Publisher:	ROYAL SOC CHEMISTRY
Additional Information:	Copyright of this article is belongs to ROYAL SOC CHEMISTRY
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	26 Sep 2013 06:02
Last Modified:	26 Sep 2013 06:40
URI:	http://eprints.iisc.ac.in/id/eprint/47329

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