The Fundamental Vibrations of NC–CC–CN (Dicyanoacetylene)

ISSN： 0022-2852

Source： Journal of Molecular Spectroscopy, Vol.186, Iss.1, 1997-11, pp. : 54-65

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Abstract

In the infrared spectrum of dicyanoacetylene the rotation vibration bands &ngr;₁-&ngr;₉/2&ngr;₅- &ngr;₉, &ngr;₁+&ngr;₉/2&ngr;₅+ &ngr;₉(Fermi resonance), &ngr;₂- &ngr;₉, &ngr;₂+ &ngr;₈, &ngr;₄, &ngr;₆- &ngr;₉, &ngr;₆+&ngr;₈- &ngr;₆, &ngr;₄- &ngr;₇, &ngr;₄+ &ngr;₇, &ngr;₄+ &ngr;₇- &ngr;₇, &ngr;₇+ &ngr;₈-&ngr;₇, and 2&ngr;₇+ &ngr;₈- &ngr;₇(I and II) have been recorded with high resolution. From these bands the vibrational levelsv₁= 1,v₂=1,v₄= 1,v₆= 1, andv₇= 1 including the corresponding effective rotational constants have been calculated. Different methods for calculating the unperturbed position of thev₁= 1 level have been compared and the unperturbedB₁has been calculated. Additional information on the rotational constants ofv₈= 1 andv₉= 1 is also given.