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Emission Spectroscopy and Ab Initio Calculations on IrN

par Ram, Ram;Liévin, Jacques ;Bernath, Peter
Référence Journal of Molecular Spectroscopy, 197, 2, page (133-146)
Publication Publié, 1999-10

Article révisé par les pairs

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Résumé :

The emission spectrum of IrN was recorded in the near infrared using a Fourier transform spectrometer. The IrN molecules were excited in an Ir hollow cathode lamp operated with a mixture of Ne and a trace of N 2. Numerous IrN bands observed in the 7500-9200 cm -1 region were assigned to a new a 3Π-X 1Σ + electronic transition with the 0-0 bands of the a 3Π 0-X 1Σ + and a 3Π 1-X 1Σ + subbands near 9175 and 8841 cm -1, respectively. A rotational analysis of several bands of the 0-0 and 0-1 sequences was obtained and molecular constants were extracted. The effective Hund's case (a) constants for the new a 3Π state are: T 00 = 8840.31747(88) cm -1, A 0 = -340.53329(93) cm -1, ΔG(1/2) = 984.3629(23) cm -1, B e = 0.4699116(27) cm -1, α e = 0.0030058(50) cm -1, and r e= 1.6576432(47) Å. The spectroscopic properties of the ground state and several low-lying electronic states of IrN were also predicted by ab initio calculations. These calculations are consistent with our assignment of the a 3Π-X 1Σ + transition and also support our previous assignments of the A′ 1Π and A 1Π electronic states [R. S. Ram and P. F. Bernath, J. Mol. Spectrosc. 193, 363 (1999)]. The excited a 3Π state of IrN has an 1σ 22σ 21π 43σ 11δ 4π 1 electron configuration and the configurations of the other low-lying electronic states are also discussed. © 1999 Academic Press.