178 Poster session, J15Halogen bond and hindered motions in freons by microwavespectroscopyLuca Evangelisti 1 , Gang Feng 1 , Qian Gou 1 , Jens-Uwe Grabow 2 , Walther Caminati 11 Dipartimento di Chimica “G. Ciamician”, Università di Bologna, Italy,luca.evangelisti6@unibo.it; 2 Lehrgebiet <strong>Ph</strong>ysikalische Chemie A, Institut fϋr<strong>Ph</strong>ysikalische Chemie und Elektrochemie, Universtät Hannover, Germany.Evangelisti L.Feng G.Gou Q.Grabow J.-U.Caminati W.The term “halogen bonding” is used in analogy with the better-known hydrogenbonding, with which halogen bonding shares numerous properties. 1 It is the noncovalentinteraction where halogen atoms function as electrophilic species and, actually, it has animpact on all research fields where the control of intermolecular recognition and selfassemblyprocesses plays a key role. 2 In CFCs, both, hydrogen and halogen bond arepossible. 3 We measured several complexes of CFCs using a Balle-Flygare FTMWspectrometer. Several kinds of 1:1 adducts (with Cl···O, F····O, F···N, F···C bonds) arereported (see for example, Figure 1). The gas sample containing a small percentage ofeach precursor in a balance of helium atmosphere. In addition, information on theinternal dynamics has been obtained. Ab initio calculation (MP2 level of electroncorrelation and 6-311++G** basis set) have been carried out in order to obtaininformation about the structure and relative stability.Fig. 1: Molecular sketch of some CFCs complexes.References[1] P. Metrangolo, G. Resnati, Science, 321, 918, 2008.[2] A.C. Legon <strong>Ph</strong>ys. Chem. Chem. <strong>Ph</strong>ys. 12, 7736, 2010.[3] L. Evangelisti, F. Gang, P. Ecija, E. J. Cocinero, F. Castano, W. Caminati, Angew.Chem. Int. Ed. 50, 7807, 2011.
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 <strong>Ph</strong>ysique 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 <strong>Ph</strong>ys. 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, <strong>Ph</strong>ys. Chem. Chem. <strong>Ph</strong>ys. 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. <strong>Ph</strong>ys. 87, 1163, 2009.
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CommitteesLocal Organizing committe
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Table of contentProgram of sessions
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8 Program of sessionsInvited Lectur
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26 Program of sessionsIoannes Marcu
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114 Poster session, H1Computation o
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124 Poster session, H11Structure, U
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126 Poster session, H13From succini
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234 Author indexAAbdelghany A. —
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240 Author indexKhelkhal M. — D29
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250 EmailsAbdelghany A.Abdelghany A
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252 EmailsGuarnieri A.ag@tf.uni-kie
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254 EmailsMichaut X.Xavier.Michaut@
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256 EmailsTyuterev Vl.G.vladimir.ti
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FT-IR spectrometerIFS 125HROutstand
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32nd International Symposium on Fre
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Some more information
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Addresses:Conference Site: National