Theoretical structure of the low lying electronic states of yttrium fluoride YF
| Autor: | S. Abdul-Al, M. Aubert Frécon, Mahmoud Korek, Abdul-Rahman Allouche |
|---|---|
| Přispěvatelé: | Laboratoire de Spectrométrie Ionique et Moléculaire (LASIM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2005 |
| Předmět: |
Davidson correction
010304 chemical physics Structure (category theory) General Physics and Astronomy chemistry.chemical_element Yttrium 010402 general chemistry 01 natural sciences Potential energy YTTRIUM FLUORIDE 0104 chemical sciences Electronic states chemistry 0103 physical sciences Fluorine [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] Physical and Theoretical Chemistry Atomic physics Spin (physics) ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Chemical Physics Chemical Physics, Elsevier, 2005, 315 (1-2), pp.183-192. ⟨10.1016/j.chemphys.2005.03.024⟩ |
| ISSN: | 0301-0104 |
| DOI: | 10.1016/j.chemphys.2005.03.024⟩ |
| Popis: | A theoretical investigation of the lowest molecular states of YF has been performed via CASSCF and MRCI (single and double excitations with Davidson correction) calculations. Spin–orbit effects have been introduced through semi-empirical spin orbit pseudo-potential for yttrium while they have been neglected for fluorine. Potential energy curves for 20 electronic states in the representation 2 S + 1 Λ (±) (neglecting spin–orbit effects) and 41 electronic states in the representation Ω (±) (including spin–orbit effects) have been determined along with some corresponding spectroscopic constants. Comparison of the present results with available experimental one show an overall satisfying agreement. New results are produced for 7 states 2 S + 1 Λ (±) and their SO components, not yet observed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect