Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 125, Issue 16, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2363988
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An energy-based method is proposed for the diabatization of the OH((2)Pi)+F(P-2)-> O(P-3)+HF((1)Sigma(+)) reaction. It is demonstrated that the diabatic representation obtained is regularized, i.e., the residual derivative couplings do not present singularities at the conical intersections appearing along the reaction path. This method only requires the knowledge of the 1,2 (3)A(') and 1 (3)A(') eigenvalues and does not require any adjustable parameter. Thus, many convergence problems arising in other derivative-based diabatization methods are avoided, and the description of the configuration space along the reaction path is enormously simplified. Three-dimensional coupled diabatic energy surfaces are obtained by an interpolation procedure using approximate to 4000 accurate ab initio points. The angular resolved photodetachment cross sections are obtained in the diabatic and adiabatic representations using a wave packet method. An excellent agreement is obtained with recent experimental data [D. M. Neumark, Phys. Chem. Chem. Phys. 7, 433 (2005)] for high electron kinetic energies where only the triplet electronic states contribute. (c) 2006 American Institute of Physics.
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