Potential energy surface of C6F6− radical anion
| Autor: | I.V. Beregovaya, P.V. Schastnev, L.N. Shchegoleva |
|---|---|
| Rok vydání: | 1999 |
| Předmět: |
Surface (mathematics)
Chemistry General Physics and Astronomy Symmetry reduction Stationary point Transition state Symmetry (physics) Ion Crystallography Ab initio quantum chemistry methods Potential energy surface Physics::Atomic and Molecular Clusters Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics |
| Zdroj: | Chemical Physics Letters. 312:325-332 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/s0009-2614(99)00944-6 |
| Popis: | A successive symmetry reduction of the C 6 F 6 − radical anion along the active Jahn–Teller and pseudo-Jahn–Teller modes has been considered with ab initio calculations. Stationary points of the potential energy surface have been located and their types and interrelations determined. The energy values for stationary structures have been adjusted by MP2 calculations. The structures of C 2v and D 2 symmetry forming a pseudo-rotational surface are the lowest in energy. The pseudo-rotation includes six minima (C 2v ) and six transition states (D 2 ). The corresponding barrier height has been estimated as 0.2 kcal/mol from MP2/6-31+G*//6-31+G* calculations. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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