Theoretical electronic structure of the molecule ScI |
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| Authors: | M Korek S Kontar F Taher‐Mansour A R Allouche |
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| Institution: | 1. Faculty of Science, Physics Department, Beirut Arab University, P.O.Box 11–5020 Riad El Solh, Beirut 1107 2809, Lebanon;2. Faculty of Engineering, Lebanese University, Beirut, Lebanon;3. Laboratoire de Spectrométrie Ionique et Moléculaire, CNRS et Université Claude Bernard Lyon I, Batiment Alfred Kastler 43 Bld du 11 Novembre 1918, 69622, Villeurbanne Cedex, France |
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| Abstract: | Theoretical investigation of the 18 lowest electronic states of the molecule ScI in the representation 2S+1Λ(±) has been performed via CASSCF and MRCI (single and double excitation with Davidson correction) calculations. To the best of our knowledge these calculated electronic states are the first ones from ab initio methods. Thirteen electronic states between 4,500 cm?1 and 21,000 cm?1 have been studied for the first time and have not yet been observed experimentally. The harmonic frequency ωe, the internuclear distance Re, the electronic transition energy with respect to the ground state Te, and the rotational constant Be have been calculated for the considered electronic states. By using the canonical functions approach the eigenvalues Eυ and the rotational constants Bυ have also been calculated for the six lowest‐lying electronic states. The comparison of these results with the theoretical and the experimental data available in the literature shows a good agreement. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
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| Keywords: | diatomic molecule ab initio calculation potential energy curves spectroscopic constants vibration rotation calculation |
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