Spectroscopy of NbO: Characterization of the Doublet Manifold

Anomalous Vibrational Dependence of the Rotational and Hyperfine Parameters in the B4Π–X4Σ− Transition of NbO

“…Although the Franck-Condon factors for v = 3 transitions clearly favor the sequence bands over the (3,0) band itself, it seems that the vibrational temperature in our source must be quite high, even though the rotational temperature is only about 50 K. Because of the extensive sequence structure we have been able to follow the vibrational levels of the B 4 state to v = 5 and assign some higher vibrational levels of the doublet states that were not reported by Ref. (10). For example, the band at 17 659.5 cm −1 in Fig.…”

“…The vibrational level structure of NbO in the 13,000-20,000 -cm −1 region, as given by the present work, combined with the laser spectra of Adam et al (8) and the Fourier transform emission spectra of Launila et al (10), is illustrated in Fig. 7.…”

“…The irregularities in the vibrational dependence of the constants for the B In the course of their work on the doublet manifold of NbO, Launila et al (10) found two new = 5/2 levels that they could not assign. They remarked that the levels appear to coincide with the estimated positions of the B 4 5/2 , v = 1 and 2 levels.…”

High-Resolution Spectroscopy of TaS in the Visible and Near-Infrared Regions

“…The TaS molecule has one electron more than HfS and the prediction of the energy order of low-lying electronic states of different multiplicity from the simple molecular orbital scheme is not as straight forward as for HfS. By comparison with TaO (7,8) In an experimental and theoretical paper Launila et al (13) give a detailed analysis and characterization of the doublet states of NbO together with ab initio calculations. The energy difference between the ground state X 4 ⌺ Ϫ and the lowest 2 ⌬ state is determined with spectroscopic accuracy in very good agreement with the calculated value.…”

Spin–orbit coupling within a two-component density functional theory approach: theory, implementation and first applications

“…The computational eciency and accuracy of the atomic mean-®eld approximation has been demonstrated in several applications e.g. the calculation of spin± orbit splitting [15,17,18], for spin±orbit induced eects on the nuclear shieldings of lighter elements in molecules containing heavy elements [19] and in the calculation of phosphorescent radiative lifetimes [20].…”