An analysis of the à 2Π-X̃ 2Σ + band system of isotopically substituted calcium isocyanide CaNC

C. T. Scurlock, D. A. Fletcher, Timothy Steimle

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15 Scopus citations


The strong visible band systems of a supersonic molecular beam sample of isotopically substituted CaNC (13C and 15N individually) have been recorded at high resolution by laser-induced fluorescence spectroscopy. The spectra have the general appearance of the expected à 2Π-X̃ 2Σ+ band systems, but the energy levels of both the |Ω|=1/2 and 3/2 excited substates have localized perturbations. Spectroscopic parameters for the X̃ 2Σ + state of the isotopomers were extracted from a least-squares fit to the appropriate combinations differences of the observed transitions frequencies. Excited state effective parameters were extracted by directly fitting the unperturbed portions of the optical spectra. The r s-structure bond lengths for the ground electronic state were determined to be Ca-N=2.2065(58) Å and N-C=1.1186(58) Å. The permanent electric dipole moments for the Ca15NC isotopomer were determined to be 5.93(8) and 6.69(9) D for the à 2Π and X̃ 2Σ+ states, respectively.

Original languageEnglish (US)
Pages (from-to)7255-7261
Number of pages7
JournalThe Journal of chemical physics
Issue number9
StatePublished - Jan 1 1994

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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