ePrints@IIScePrints@IISc Home | About | Browse | Latest Additions | Advanced Search | Contact | Help

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.

[img] PDF
far_dis_163_73_2013.pdf - Published Version
Restricted to Registered users only

Download (1MB) | Request a copy
Official URL: http://dx.doi.org/10.1039/C3FD00006K

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
Additional Information: Copyright of this article is belongs to ROYAL SOC CHEMISTRY
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Id for Latest eprints
Date Deposited: 26 Sep 2013 06:02
Last Modified: 26 Sep 2013 06:40
URI: http://eprints.iisc.ac.in/id/eprint/47329

Actions (login required)

View Item View Item