without changing your settings we'll assume you are happy to receive all RSC cookies.
You can change your cookie settings by navigating to our Privacy and Cookies page and following the instructions. These instructions
are also obtainable from the privacy link at the bottom of any RSC page.
Extending the previous work of Lan et al. [J. Chem. Phys., 122, 224315 (2005)], a multistate 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 C2v 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 C2v-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.