Overtone spectra and anharmonic resonances in the haloacetylenes

Borro, A. F., Mills, I. and Mose, A. (1995) Overtone spectra and anharmonic resonances in the haloacetylenes. Journal of Chemical Physics, 190 (2-3). pp. 363-371. ISSN 0301-0104

Abstract/Summary

In this work preliminary results are reported on an extensive vibrational analysis of the molecules HCCX and DCCX with X = F and Cl, in which a number of anharmonic resonances are analysed. The importance of quartic anharmonic resonances in these molecular types is reported involving the effective constants K1244 and K1255, and these are related to the corresponding resonances in acetylene and its isotopomers. The correct analysis of Fermi resonances and quartic anharmonic resonances is important not only in reproducing the high overtone energy levels, but also in fitting the observed rotational constants, and in determining the αr constants and hence the equilibrium rotational constants. In this paper we revise our recent analysis of the equilibrium structure of HCCF in the light of these effects.