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Optical potential discrete variable representation method in the adiabatic representation

Application to the CO(B\(\)-D'\(\) predissociation process
  • M. Monnerville
  • J.M. Robbe

Abstract:

The optical potential discrete variable representation method (OP-DVR) has been applied recently to calculate resonances in the framework of the diabatic representation [J. Chem. Phys. 101, 7580 (1994)]. This method is based on the conjoint use of the discrete variable representation (DVR) method and the properties of a complex absorbing potential (CAP). The OP-DVR method is the DVR version of the CAP stabilization method initially proposed by Jolicard and Austin [Chem. Phys. Lett. 121, 106 (1985)]. In the present study, we show that this efficient and accurate method can also be applied within the adiabatic representation since it allows one to overcome in a simple way, numerical difficulties associated with the first derivative operator which appears in the expression of non adiabatic couplings. Within the OP-DVR method, the choice of the representation (diabatic or adiabatic) is governed by physical arguments and by the fact that the potentials and the couplings are known in one or the other of these two representations. In the case where the potentials and the couplings are obtained in the adiabatic representation, we show in this paper that the transformation into the diabatic framework is not necessary. We demonstrate that the discrete variable representation can be a simple and an efficient way to deal with the adiabatic representation.

PACS. 33.80.Gj Diffuse spectra; predissociation, photodissociation - 03.65.Ge Solutions of wave equations: bound states - 02.70.Jn Collocation methods 

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Copyright information

© EDP Sciences, Springer-Verlag 1999

Authors and Affiliations

  • M. Monnerville
    • 1
  • J.M. Robbe
    • 1
  1. 1.Laboratoire de Physique des Lasers Atomes et Molécules (Unité mixte de recherche CNRS/université Lille I), Centre d'Études et de Recherches Lasers et Applications, université des Sciences et Technologies de Lille, Bâtiment P5, 59655 Villeneuve d'Ascq Cedex, FranceFR

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