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

Poster session, D10 57The first high-resolution analysis of the 6 fundamental band ofmonoisotopic HC 35 Cl 3Petr Pracna 1 , Adina Ceausu-Velcescu 2 , Veli-Matti Horneman 31 J. Heyrovsky Institute of Physical Chemistry, v.v.i., Academy of Sciences, CzechPracna P.Ceausu-Velcescu A.Horneman V.-M.Republic, pracna@jh-inst.cas.cz; 2 Univ. de Perpignan Via Domitia, Perpignan,France, adina@univ-perp.fr; 3 University of Oulu, Finland,Veli-Matti.Horneman@oulu.fiChloroform (HCCl 3 ) is a stable liquid at room temperature, which is often used as asolvent in chemical applications. This explains why most of the oldest investigations ofits vibrational spectrum were done in liquid phase.In the gas phase, the ground, v 2 =1, v 3 =1, and v 6 =1 vibrational states of the HC 35 Cl 3 andHC 37 Cl 3 symmetric species were investigated by rotational spectroscopy. 1 The groundvibrational state was also studied, using millimeter and submillimeter-wavespectroscopy, by Cazzoli et al. 2 , and also by Colmont et al. 3Rovibrational studies for all fundamental bands of HC 35 Cl 3 were performed. 4-8 , with theexception of the lowest fundamental band 6 , located near 260 cm -1 , for which only twolow-resolution studies exist 9,10 .The present analysis of the rovibrational spectrum of the 6 band of HC 35 Cl 3 was greatlyfacilitated by the very accurate rotational study of Margulès et al. 11 More than 4500transitions pertaining to the 6 band, with J=0-95 and -73KK89, have beenassigned. The newly assigned infrared data were combined with accurate submillimeterwavetransitions in the v 6 =1 state, measured previously 11 , in a simultaneous fit. Theexistence of resonant crossings, due to a (k=1, l=2) interaction in the v 6 =1 state,which generated perturbation-allowed rotational transitions, provided independentvalues of the C 6 and C 6 rotational constants. These perturbation-allowed rotationaltransitions, combined with the infrared 6 data, enabled us to obtain accurate values ofthe axial ground state constants C 0 =0.05715783(20) cm -1 , D =2.759(63)10 -8 cm -1 , and0HK=-8.27(75)10 -14 cm -1 .References[1] J. H. Carpenter, P. J. Seo, D. H. Whiffen, J. Mol. Spectrosc. 170, 215, 1995[2] G. Cazzoli, G. Cotti, L. Dore, Chem. Phys. Lett. 203, 227, 1993[3] J.-M. Colmont, D. Priem, P. Dréan, J. Demaison, J. E. Boggs, J. Mol. Spectrosc.191, 158, 1998[4] J. Pietilä, S. Alanko, V.-M. Horneman, R. Anttila, J. Mol. Spectrosc. 216, 271, 2002[5] R. Paso, V.-M. Horneman, J. Pietilä, R. Anttila, Chem. Phys. Lett. 247, 277, 1995[6] J. Pietilä, V.-M. Horneman, R. Anttila, Mol. Phys. 96, 1449, 1999[7] R. Anttila, S. Alanko, V.-M. Horneman, Mol. Phys. 102, 1537, 2004[8] J. Pietilä, V.-M. Horneman, R. Anttila, B. Lemoine, F. Reynaud, J.-M. Colmont,Mol. Phys. 98, 549, 2000[9] A. Ruoff, H. Bürger, Spectrochim. Acta 26A, 989, 1970[10] V. Haase, Y. Jiu, F. Merkt, J. Mol. Spectrosc. 262, 61, 2010[11] L. Margulès, J. Demaison, P. Pracna, J. Mol. Struct. 795, 157, 20060K