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Infrared Spectroscopic Investigation of Two Isomers of the Weakly Bound Complex OCS−(CO2)2

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posted on 16.12.2010, 00:00 by J. Norooz Oliaee, F. Mivehvar, M. Dehghany, N. Moazzen-Ahmadi
Vibration−rotation spectra of the OCS−(CO2)2 van der Waals complex were studied by means of direct infrared absorption spectroscopy. Complexes were generated in a supersonic slit-jet apparatus, and the expansion gas was probed using a rapid-scan tunable diode laser. Infrared bands were observed for two different isomeric forms of the complex. A relatively strong band centered at 2058.799 cm−1 was assigned to the most stable isomer, which has a barrel-shaped geometry and is already known from microwave spectroscopy. A weaker infrared band centered at 2050.702 cm−1 was assigned to a new isomeric form, observed here for the first time, which was expected on the basis of ab initio calculations. Infrared bands for seven isotopomers were recorded in an attempt to quantify the structure of the new isomer. Because it has no symmetry elements, nine parameters are needed to fully define the geometry. It was possible to determine six of these which define the relative position of the OCS monomer with respect to the CO2 dimer fragment in the complex while the remaining three were fixed at their ab initio values. Similarities and differences between the faces of the two isomers of OCS−(CO2)2 and the associated dimers are discussed.

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