Analysis of High Resolution Infrared Spectra of 1,1-DICHLOROETHYLENE in the 500 - 1000 wn Range (original) (raw)

Abstract

The far infrared beamline of the Canadian Light Source synchrotron facility has been used to record three rotationally resolved vibrational bands of 1,1-dichloroethylene in the 500-1000 cm-1 range, at 0.00096 cm-1 resolution. These correspond, for the H_2C=C35Cl_2 isotopologue, to an a-type band (CCl_2 antisymmetric stretch) at 796.0 cm-1, a b-type band (CCl_2 symmetric stretch) at 603.0 cm-1, and a c-type band (CH_2 wag) at 868.6 cm-1. Anharmonic frequency calculations at the MP2/6-311++G(2d,2p) level, combined with rotational and centrifugal distortion constants from a millimeter wave study of the ground state, were an invaluable aid in facilitating the spectroscopic assignment for this asymmetric top ({κ} = -0.58). Analysis of the 796 cm-1 band is nearly complete, giving well determined excited state rotational and centrifugal distortion constants. Results of this analysis and progress with analysis of the other two bands will be presented. Z. Kisiel, L. Pszczolkowski, Z. Naturfo...

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