Potential energy surface intersections for triatomic molecules

• Published in: Journal of molecular spectroscopy Vol. 106; no. 2; pp. 411 - 422
• Main Authors: Carter, S., Mills, I.M., Dixon, R.N.
• Format: Journal Article
• Language: English
• Published: San Diego, CA Elsevier Inc 01.01.1984; Elsevier
• 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; Water; Nitroxyl; Linear molecule; Renner Teller effect; Electronically excited state; Carbon Molecules; Theoretical study; Bent molecule; Ground state; Vibronic interaction; Ozone; Inorganic compound; Potential surface; Triatomic molecule; Potential energy surface crossing
• ISSN: 0022-2852; 1096-083X
• DOI: 10.1016/0022-2852(84)90171-1

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.