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Issue 20, 1993
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Calculated spectroscopic constants and the equilibrium geometry of HCCCl

Matthias Horn,  Peter Botschwina  and  Jörg Flügge 

Abstract

Making use of experimental values for the ground-state rotational constants of 12 different isotopomers and vibration–rotation coupling constants calculated by the coupled electron pair approximation (CEPA) an accurate equilibrium geometry has been determined for monochloroacetylene: re(CH)= 1.0605(5)Å, R1e(CC)= 1.2030(2)Å and R2e(CCl)= 1.6353(1)Å. The equilibrium dipole moment is calculated by CCSD(T) using a basis set of 165 contracted Gaussian-type orbitals: µe=–0.433 D.

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Article type: Paper
DOI: 10.1039/FT9938903669
Citation: J. Chem. Soc., Faraday Trans., 1993,89, 3669-3673
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    Calculated spectroscopic constants and the equilibrium geometry of HCCCl

    M. Horn, P. Botschwina and J. Flügge, J. Chem. Soc., Faraday Trans., 1993, 89, 3669
    DOI: 10.1039/FT9938903669

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