Novel variational definition of diabatic states |
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| Authors: | Josip Hendekovic |
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| Affiliation: | Lehrstuhl für Theoretische Chemie, Gesamthochschule Wuppertal, Wuppertal Germany;Lehrstuhl für Theoretische Chemie der Universität Bonn, Bonn, West Germany |
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| Abstract: | The requirement that diabatic states be dominated by a single electronic configuration is transformed into a variational principle. A very simple algorithm for the adiabatic—diabatic transformation is found. It is equally applicable to avoided and to true potential crossing situations. |
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