On the peculiarities of the diabatic framework: new insight

In this article we consider the electronic diabatic presentation of a two-state system with the aim of earning insight regarding the distribution of conical intersections in a given region. In this process we revealed explicit relationship between the diabatic potentials and the locations of conical...

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Bibliographic Details
Published in:The Journal of chemical physics 2004-02, Vol.120 (6), p.2565-2574
Main Authors: Ve'rtesi, T, Vibok, A, Halasz, G J, Baer, M
Format: Article
Language:English
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Summary:In this article we consider the electronic diabatic presentation of a two-state system with the aim of earning insight regarding the distribution of conical intersections in a given region. In this process we revealed explicit relationship between the diabatic potentials and the locations of conical intersections. The study is accompanied with numerical examples as worked out for a model and ab initio potential energy surfaces of the Na+H2 system.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1635352