Journal of Chemical Physics, Vol.101, No.9, 7255-7261, 1994
An Analysis of the A-(2)Pi-X (2)Sigma(+) Band System of Isotopically Substituted Calcium Isocyanide Canc
The strong visible band systems of a supersonic molecular beam sample of isotopically substituted CaNC (C-13 and N-15 individually) have been recorded at high resolution by laser-induced fluorescence spectroscopy. The spectra have the general appearance of the expected ($) over tilde A (2) Pi-($) over tilde X (2) Sigma(+) band systems, but the energy levels of both the Omega=1/2 and 3/2 excited substates have localized perturbations. Spectroscopic parameters for the ($) over tilde X (2) Sigma(+) State of the isotopomers were extracted from a least-squares fit to the appropriate combinations differences of the observed transitions frequencies. Excited state effective parameters were extracted by directly fitting the unperturbed portions of the optical spectra. The r(s)-structure bond lengths for the ground electronic state were determined to be Ca-N=2.2065(58) Angstrom and N-C=1.1186(58) Angstrom. The permanent electric dipole moments for the (CaNC)-N-15 isotopomer were determined to be 5.93(8) and 6.69(9) D for the ($) over tilde (2) Pi : and ($) over tilde X (2) Sigma(+) states, respectively.