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An ab Initio Study of the Ã2Π State and the Ã2Π←X̃2Σ+ Electronic Transition of MgNC

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

Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
304 KB
Volume
211
Category
Article
ISSN
0022-2852

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✦ Synopsis

and references therein) to make a detailed calculation of the rovibronic energies in the first excited electronic state, à 2 , of the MgNC radical. This calculation is based on ab initio data (supplemented here with points for larger bending displacements from linearity) calculated at the level of MR-SDCI(+Q)/[TZ3P + f (Mg), aug-cc-pVQZ (N and C)] by T. E. Odaka, T. Taketsugu, T. Hirano, and U. Nagashima (J. Chem. Phys. 115, 1349Phys. 115, -1354Phys. 115, (2001))). These authors employed ab initio derived spectroscopic constants to calculate vibronic energies using perturbation expressions (J. T. Hougen and J. P. Jesson, J. Chem. Phys. 38, 1524-1525), and their results suggested that an observed vibronic band belonging to the à 2 ← X 2 + electronic transition (R. R. Wright and T. A. Miller, J. Mol. Spectrosc. 194, 219-228 (1999)) should be reassigned. The present work confirms this conclusion, which is further substantiated by the rotational structures calculated in the vibronic states and by Franck-Condon theory predicting relative intensities.

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