Topological study of nonadiabatic effects in Π electronic states of tetra-atomic molecules
| Autor: | Marko Mitić, Stanka Jerosimić, Milan Milovanović, Radomir Ranković, Miljenko Perić |
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| Rok vydání: | 2018 |
| Předmět: |
Physics
Renner–Teller effect 010304 chemical physics Biophysics Structure (category theory) Diabatic Basis function 010402 general chemistry Condensed Matter Physics Topology 01 natural sciences Potential energy 0104 chemical sciences Matrix (mathematics) 0103 physical sciences Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Adiabatic process Molecular Biology |
| Zdroj: | Molecular Physics. 116:2671-2685 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268976.2018.1445876 |
| Popis: | In this study, we investigate the topological structure of the adiabatic potential energy surfaces and nonadiabatic matrix elements in the framework of a simple model for handling the Renner–Teller effect in tetra-atomic molecules. The reliability of the transformation from the adiabatic to diabatic electronic basis functions is discussed. As a concrete example, we consider the X 2Πu electronic state of C2H2 +. |
| Databáze: | OpenAIRE |
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