Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
115 (2001), S. 2377-2388
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1383986
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