Optical potential discrete variable representation method in the adiabatic representation |
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Authors: | M Monnerville JM Robbe |
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Institution: | (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, Batiment P5, 59655 Villeneuve d'Ascq Cedex, France, FR |
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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.
Received: 30 April 1998 / Revised: 29 September 1998 /Accepted: 21 October 1998 |
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Keywords: | 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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