Potential energy surface intersections for triatomic molecules

The different types of surface intersection which may occur in linear configurations of triatomic molecules are reviewed, particularly with regard to the way in which the degeneracy is split as the molecule bends. The Renner-Teller effect in states of symmetry Π, Δ, Φ, etc., and intersections betwee...

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Bibliographic Details
Published in:Journal of molecular spectroscopy 1984-01, Vol.106 (2), p.411-422
Main Authors: Carter, S., Mills, I.M., Dixon, R.N.
Format: Article
Language:English
Subjects:
Atomic and molecular collision processes and interactions
Atomic and molecular physics
Exact sciences and technology
Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions
Physics
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Summary:The different types of surface intersection which may occur in linear configurations of triatomic molecules are reviewed, particularly with regard to the way in which the degeneracy is split as the molecule bends. The Renner-Teller effect in states of symmetry Π, Δ, Φ, etc., and intersections between Σ and Π, Σ and Δ, and Π and Δ states are discussed. A general method of modelling such intersecting potential surfaces is proposed, as a development of the model previously used by Murrell and Carter and co-workers for single-valued surfaces. Some of the lower energy surfaces of H 2O, NH 2, O 3, C 3, and HNO are discussed as examples.
ISSN:0022-2852
1096-083X
DOI:10.1016/0022-2852(84)90171-1