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A Theoretical Study of Atilde2Π MgCN

✍ Scribed by Tina Erica Odaka; Tsuneo Hirano; Per Jensen

Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
380 KB
Volume
216
Category
Article
ISSN
0022-2852

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✦ Synopsis

We use the RENNER program system (see, for example, P. Jensen, G. Osmann, and P. R. Bunker, in "Computational Molecular Spectroscopy" (P. Jensen and P. R. Bunker, Eds.), Wiley, Chichester, 2000, and references therein) to make a detailed calculation of the rovibronic energies in the first excited electronic state, à 2 , of the MgCN radical. This calculation is based on ab initio data computed at the MR-SDCI(+Q)/[TZ3P + f (Mg), aug-cc-pVQZ (N and C)] level of theory. We have also obtained the standard spectroscopic constants and have used these to calculate vibronic energies from perturbation expressions (J. T. Hougen and J. P. Jesson, J. Chem. Phys. 38, 1524Phys. 38, -1525Phys. 38, (1963))); these results are compared to those computed with RENNER. It is shown that for MgCN, the perturbation theory is dilapidated due to Fermi resonances. No spectra involving the à 2 electronic state of MgCN have been observed. To assist such observations, we have calculated Franck-Condon factors for some of the vibronic bands in the à 2 ← X 2 + electronic transition.

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