Microwave Spectrum and Structure of the Acetylene−OCS Dimer

Abstract

The rotational spectra of four isotopomers of the HCCH−OCS van der Waals dimer have been observed with a Fourier transform microwave spectrometer. The rotational constants for the normal isotopomer were determined to be A = 5839.1071(20) MHz, B = 2055.4388(13) MHz, and C = 1514.9785(12) MHz. The rotational constants are consistent with a nearly parallel arrangement of the monomer subunits with a calculated RCM distance of 3.6062(13) Å. A semiempirical model employing electrostatic, dispersion, and repulsion interactions was used to study the structure and binding of the system and reproduced the geometry of the dimer successfully. Comparisons with the model results for the closely related HCCH−CO2 and HCCH−N2O systems will also be presented.