Variational calculation of the vibronic spectrum in the X2Пu electronic state of C6
| Autor: | Mitić Marko, Milovanović Milan, Ranković Radomir, Jerosimić Stanka, Perić Miljenko |
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| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: | |
| Zdroj: | Journal of the Serbian Chemical Society, Vol 83, Iss 4, Pp 439-448 (2018) |
| Druh dokumentu: | article |
| ISSN: | 0352-5139 1820-7421 |
| DOI: | 10.2298/JSC171129001M |
| Popis: | A variational approach for ab initio handling of the Renner–Teller effect in six-atomic molecules with linear equilibrium geometry is elaborated. A very simple model Hamiltonian suitable for the description of small-amplitude bending vibrations in Π electronic states of arbitrary spin multiplicity was employed. The computer program developed within the framework of the present study was tested on the example of the X 2Πu state of C6 –. The results are compared with those generated in corresponding perturbative calculations. [Project of the Serbian Ministry of Education, Science and Technological Development, Grant no. 172040] |
| Databáze: | Directory of Open Access Journals |
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