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AB INITIO ANHARMONIC FORCE FIELS AND EQUILIBRIUM STRUCTURE OF CARBONYL CHLOROFLUORIDE.

J. DEMAISON, Laboratoire PhLAM, CNRS, Université de Lille I, Bat. P5, 59655 Villeneuve d'Ascq Cedex, France; A. PERRIN, Laboratoire de Photophysique Moléculaire, CNRS, Université Paris Sud, Campus d'Orsay, Bât. 350, 91405 Orsay Cedex, France; H. BÜRGER, FB 9 - Anorganische Chemie - Universität , D-42097 Wuppertal, Germany.

In this work, we report the calculation of a new anharmonic force field up to semi-diagonal quartic terms using a basis set of triple zeta quality. The accuracy of the force field is checked by comparing experimental and ab initio spectroscopic constants. To complete the infrared analysis reported previously , the present work involves also the identification of numerous overtone or combination bands of COF³⁵Cl, and for this task new low resolution Fourier transform spectra were recorded at Wuppertal. Finally, two independent equilibrium structures are determined: a purely ab initio one and a semi-experimental one.