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Fourier transform emission spectroscopy and ab initio calculations on NbCl

par Ram, Ram;Rinskopf, Nathalie ;Liévin, Jacques ;Bernath, Peter
Référence Journal of Molecular Spectroscopy, 228, 2 SPEC. ISS., page (544-553)
Publication Publié, 2004-12

Article révisé par les pairs

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Résumé :

The emission spectrum of NbCl has been recorded in the 3000-20000cm -1 region using a Fourier transform spectrometer. The bands were observed by microwave excitation of a mixture of NbCl5 vapor and He. Two groups of bands observed in the 6500-7000cm-1 and 9800-11000cm-1 regions have been assigned to two electronic transitions. Five bands observed in the 6500-7000cm-1 region consist of R, P, and Q branches with no combination defect or Λ-doubling. They have been assigned as five sub-bands of a ΔΛ=±1 transition with Λ1. Nine bands observed in the 9800-11000cm-1 regions consist of R and P branches, and they are also free from Λ-doubling. These bands have been classified into four sub-bands of a ΔΛ=0 transition (with Λ1), which has tentatively been assigned as 5Δ-5Δ. The two transitions have no electronic states in common. Ab initio calculations have been performed on NbCl and the spectroscopic properties of the low-lying electronic states have been calculated. The ground state of NbCl has been predicted to be a 5Π state arising from the 3σ1 1δ 2 2π1 configuration, with a low-lying 5Δ state at 1300cm-1 from the 3σ1 1δ1 2π2 configuration. The results of our experimental and theoretical studies will be presented. This work represents the first experimental investigation of the spectra of NbCl and the first ab initio prediction of the spectroscopic properties of the low-lying electronic states. © 2004 Elsevier Inc. All rights reserved.