Potential energy surface intersections for triatomic molecules |
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Authors: | S Carter IM Mills RN Dixon |
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Institution: | Department of Chemistry, University of Reading, RG6 2AD, England;Department of Theoretical Chemistry, University of Bristol, BS8 1TS, England |
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Abstract: | 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 H2O, NH2, O3, C3, and HNO are discussed as examples. |
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