Abstract book - Prof. Per Jensen, Ph.D. - Bergische Universität ...

Poster session, J16 179Theoretical description of the lowest-lying electronic states of LuOJoumana Assaf 1,2 , Sylvie Magnier 1 , Fadia Taher 3 , Fouad El Haj Hassan 31 Laboratoire de Physique des Lasers, Atomes et Molécules - Université des Scienceset Technologies - Lille 1, France, joumana.assaf@ed.univ-lille1.fr,sylvie.magnier@univ-lille1.fr; 2 Ecole Doctorale des Sciences et Technologies, Lebanon;3 Lebanese University, Lebanon, taherfadia@yahoo.frAssaf J.Magnier S.El HajTaher F.Since its detection in the solar spectrum by Den Hartog et al.[1] in 1997 and morerecently, in the metal-poor galactic halo stars CS22892-052 [2] and CS31062-050 [3],the spectroscopy of Lutetium diatomic molecules is presently the subject of variousexperimental and theoretical investigations and the most recent observations concernLuF, LuCL [4] and LuO [5].Despite its use in the identification of the presence of rare earth oxides in staratmospheres and interstellar medium, spectroscopy of the lutetium monoxide LuO ispractically unknown both experimentally and theoretically [6-7]. Rotational spectra ofthe ground state have been observed for the first time in 2011, through Fouriertransform microwave spectroscopy by Cooke et al. [5] and this leads to a precisedetermination of spectroscopic constants and several hyperfine parameters. In the caseof excited states, no data are available in literature and calculations are now required.Being involved in the theoretical description of such molecules through ab-initiomethods [8], we present here a detailed study of the Lutetium monoxide. Potentialenergy curves have been determined for the ground state and the first 12 2,4 Λ (+/-)electronic states in a range of 1.20-2.20 Å through State-Averaged Complete ActiveSpace Self Consistent Field (CASSCF) and MultiReference Configurations Interaction(MRCI) methods including Davidson corrections. Transition dipole moments have beenalso calculated for these states, in the same range of internuclear distances R. Bothresults will be presented and discussed at the conference.References[1] E.A. Den Hartog, J.J. Curry, M.E. Wickliffe, J.E. Lawer, Solar Phys. 178, 239, 1997[2] C. Sneden, J.J. Cowan, J.E. Lawler, I.I. Evans, S. Burles, T.C. Beers, F. Primas, V.Hill, J.W. Truran, G.M. Fuller, B. Pfeiffer, K.L. Kratz, Astrophys. J. 591, 936, 2003[3] J.A. Johnson, M. Bolte, Astrophys. J. 605, 462, 2004[4] S.A. Cooke, C. Krumrey, M.C.L. Gerry, Phys. Chem. Chem. Phys. 7, 2570, 2005[5] S.A. Cooke, C. Krumrey, M.C.L. Gerry, J. Mol. Spec. 267, 108, 2011[6] R. Bacis, A. Bernard, Can. J. phys. 51, 648, 1973[7] Z.J. Wu, W.Guan, J.Meng, Z.M. Su, J. Cluster Sciences 18, 444, 2007[8] Y. Hamade, F. Taher, M. Choueib, Y. Monteil, Can. J. Phys. 87, 1163, 2009.