Journal of Chemical Physics, Vol.109, No.13, 5276-5282, 1998
Rotational spectrum and structure of the OCS-(CO2)(2) trimer
The rotational spectra of nine isotopes of the mixed trimer, OCS-(CO2)(2), have been assigned using pulsed nozzle FTMW spectroscopy techniques. The structure resembles a distorted triangular cylinder. It can be thought of as the slipped (CO2)(2) dimer with the OCS above the dimer and crossed about 23 degrees to the axis of each CO2. The distance between the carbon atoms on the CO2 is 3.68(5) Angstrom. The distance between the carbon on each CO2 and the carbon on the OCS is 3.59(5) and 3.66(5) Angstrom, respectively. The axes of the linear molecules are tilted 30 degrees-35 degrees from perpendicular relative to the edges of the C-C-C plane. The dipole moment components for the trimer are mu(a) = 0.63(2) D, mu(b) = 0.16(10) D and mu(c) = 0.21(2) D. The structure and dipole moment components are consistent with an interaction model, which includes a distributed multipole moment electrostatic analysis and atom-atom terms describing dispersion and repulsion. The structure is compared to other related dimers and trimers containing CO2, OCS, and N2O.