Construction scheme for regularized diabatic states

Koppel, H. ; Gronki, J. ; Mahapatra, S. (2001) Construction scheme for regularized diabatic states The Journal of Chemical Physics, 115 (6). pp. 2377-2388. ISSN 0021-9606

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Official URL: http://aip.scitation.org/doi/abs/10.1063/1.1383986

Related URL: http://dx.doi.org/10.1063/1.1383986

Abstract

A simple construction scheme for quasidiabatic electronic states implemented earlier for a Jahn–Teller situation [J. Chem. Phys. 110, 9371 (1999)] is extended to the case of a seam of symmetry-allowed conical intersections. It is based on the idea of removing only the singular part of the nonadiabatic coupling elements, leading to the notion of “regularized” diabatic states. Explicit working equations are given for the resulting potential energy matrix which require only information from the adiabatic potential energy surfaces alone. The approach is tested for the photodissociation of H2S and O3 and very good agreement with reference data from the literature is found.

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