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Faraday Discuss. 2013;163:73-94; discussion 117-38.

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

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  • 1Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560 012, India. sai.ramesh@ipc.iisc.ernet.in

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 adiabatic 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.

PMID:
24020197
[PubMed]
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