Theoretical description of the low-lying electronic states of LuBr located below 41,700 cm−1
| Autor: | Joumana Assaf, S. Magnier, F. Taher |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Physics
Range (particle radiation) Radiation 010304 chemical physics chemistry.chemical_element Electronic structure 010402 general chemistry 01 natural sciences Potential energy Atomic and Molecular Physics and Optics Lutetium 0104 chemical sciences Dipole chemistry Excited state 0103 physical sciences Singlet state Atomic physics Ground state Spectroscopy |
| Zdroj: | Journal of Quantitative Spectroscopy and Radiative Transfer. 189:421-427 |
| ISSN: | 0022-4073 |
| DOI: | 10.1016/j.jqsrt.2016.12.018 |
| Popis: | A theoretical investigation of the lowest molecular states of LuBr located below 41,700 cm−1 in the 2S+1Λ(+/−) and Ω(±) representations when including the spin-orbit effects, has been performed through SA-CASSCF and MRCI calculations. Potential energy curves have been determined for 21 2S+1Λ(+/−) and 42 Ω(±) molecular states in the range of 1.70 to 3.50 A and the spectroscopic constants (Re, Te, ωe and ωeχe) have been deduced. Transition Dipole Moments have been computed for various allowed ΔΛ=0,±1 on the same range of internuclear distances. In the case of the ground state and the two expected lowest singlet excited states (1)1Π and (2)1Σ+, a good agreement with the experimental results is obtained while new results are reported for the not yet observed 18 2S+1Λ(+/−) and 42 Ω(±) states. A comparison with previous studies on the Lutetium mono-halides LuF, LuCl and LuI is presented, leading to trends in transition energies, equilibrium distances and dipole moments. |
| Databáze: | OpenAIRE |
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