par Lauzin, Clément ;Coudert, L.H.;Herman, Michel ;Liévin, Jacques
Référence The Journal of Physical Chemistry. A, 117, 50, page (13767)
Publication Publié, 2013
Référence The Journal of Physical Chemistry. A, 117, 50, page (13767)
Publication Publié, 2013
Article révisé par les pairs
Résumé : | The high-resolution infrared spectra of the ν1 + ν3 (2CH) band of the Ar–C2H2 complex has been recorded from 6544 to 6566 cm–1. The previously reported Ka = 1 ← 0, 2 ← 1, and 0 ← 1 subbands were observed and the Ka = 1 ← 2, 2 ← 3, and 3 ← 2 subbands were assigned for the first time. The intermolecular potential energy surface of this complex has been calculated ab initio and optimized by fitting the new high-resolution data. Refined intermolecular potential energy surfaces have been obtained for the ground vibrational state and for the excited v1 = v3 = 1 stretching state. For the former state, the results of the analysis are satisfactory and the microwave transitions of the complex are reproduced with a root-mean-square deviation of 5 MHz. For the latter state, systematic discrepancies arise in the analysis. |