Molecular beam optical Stark spectroscopy of calcium monocyanide

Timothy Steimle, David A. Fletcher, Kook Y. Jung, Christopher T. Scurlock

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37 Scopus citations


The 617.7 and 614.7 nm bands of calcium monocyanide, CaNC/CaCN, have been recorded at high resolution by laser-induced fluorescence using a supersonic molecular beam. The two bands consist of twelve branches that are assigned to a case a (0,0,0)A 2IIr-(0,0,0) X2Σ+ transition. A reduction of the data to an effective Hamiltonian model produced the spectroscopic parameters (cm -1): T00 = 16229.5417(26), B″=0.13499(14), γ″=6.1837(33) × 10-4, A′=77.6451(40), B′=0.15027(23), A′D = 2.69(11) × 10-3, D′ = -3.50(25) × 10-5, p′=0.0754(18), q′=-0.04808(87), q′D′ = 2.64(65) × 10 -5. It is proposed that the anomalous values of the excited state parameters arise because of Renner-Teller interactions. The magnitude of the permanent electric dipoles, |μ|, were also determined and are 5.949(1) D[A 2Π1/2(0,0,0)J = 0.5] and 6.895(9) D[X 2Σ +(0,0,0),J = 1.5]. The large value of |μ| is consistent with an isocyanide structure, CaNC. A comparison with theoretical predictions is presented.

Original languageEnglish (US)
Pages (from-to)2909-2919
Number of pages11
JournalThe Journal of chemical physics
Issue number5
StatePublished - 1992

ASJC Scopus subject areas

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


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