Theoretical study with rovibrational and electronic transitionmoment calculation of the ion LiCs+
| Autor: | a M Moghrabi, Abdul-Rahman Allouche, M. Aubert Frécon, Mahmoud Korek |
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| 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) |
| Rok vydání: | 2006 |
| Předmět: |
Physics
010304 chemical physics Ab initio General Physics and Astronomy Rotational–vibrational spectroscopy 01 natural sciences 7. Clean energy Potential energy Diatomic molecule Molecular electronic transition Dipole Ab initio quantum chemistry methods 0103 physical sciences Bound state [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] Atomic physics 010306 general physics ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Canadian Journal of Physics Canadian Journal of Physics, NRC Research Press, 2006, 84 (11), pp.959-971. ⟨10.1139/p06-073⟩ |
| ISSN: | 1208-6045 0008-4204 |
| DOI: | 10.1139/p06-073 |
| Popis: | For the molecular ion LiCs+ the potential energy are calculated for the 39 lowest molecular states of symmetries 2Σ+, 2Π, 2Δ, and Ω = 1/2, 3/2, 5/2. Using an ab initio method, the calculation is based on nonempirical pseudopotentials and parameterized [Formula: see text]-dependent polarization potentials. Gaussian basis sets are used for both atoms and spin-orbit effects are taken into account. The spectroscopic constants for 20 states are calculated by fitting the calculated energy values to a polynomial in terms of the internuclear distance r. Through the canonical functions approach, the eigenvalue Ev, the abscissas of the corresponding turning points (rmin and rmax), and the rotational constants Bv are calculated for up to 44 vibrational levels for four bound states. Using the same approach the dipole moment functions, the corresponding matrix elements, and the transition dipole moments are calculated for the bound states (1)2Σ+, (2)2Σ+, and (1)2Π. The comparison of the present results with those available in literature for the ground state shows a very good agreement. Extensive tables of energy values versus internuclear distance are displayed at the following address: http://lasim.univ-lyon1.fr/allouche/licsso.html.PACS Nos.: 31.15.Ar, 31.25.–v, 31.25.Nj |
| Databáze: | OpenAIRE |
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