High-Resolution Study of the X22Π1/2 → X12Π3/2 Fine-Structure Transitions of 130TeF and 130Te35Cl

Spin–Orbit Effect on the Molecular Properties of TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4): A Density Functional Theory and Ab Initio Study

“…The SO effect, which can be seen from the difference between results of DFT and SODFT calculations, slightly increases the Te–X (X = F, Cl, Br, and I) bond length. In the PBE0 calculations, consideration of SOC results in Te–X bond lengths that are close to the experimental values. , For example, the bond length (1.906 Å) of TeF as optimized by SO-PBE0 is almost identical to the experimental value (1.907 Å; see Table ). Therefore, PBE0 and SO-PBE0 show good performance for calculating the Te–X bond length.…”

“…Therefore, PBE0 and SO-PBE0 show good performance for calculating the Te–X bond length. Because B3LYP has already been shown to overestimate the Te–X bond length, consideration of SOC results in values that are farther from the experimental values. , As can be seen from Table , B3LYP underestimates and PBE0 overestimates the vibrational frequency of TeX, compared with the experimental values. , It is worth noting that the vibrational frequencies of TeX calculated by PBE0 are very close to those of CCSD­(T). Because bond lengths are increased by SOC, it follows that the vibrational frequency is also reduced by SOC.…”

“… a The anharmonic effect is included in values in the square brackets. b Reference . c r 0 value, ref . d Reference . …”

6 Infrared emission spectroscopy

“…The spin^orbit coupling constants for TeF and TeCl, however, are about À4000 cm À1 , as compared to À139 cm À1 for OH. Ziebarth et al 62 measured the magnetic dipole emission X 2 P 1/2 3 X 2 P 3/2 between the two spin components for TeF and TeCl at high resolution. The excited TeF and TeCl molecules were made by the reaction of a TeH/TeH 2 mixture with F 2 or Cl 2 .…”

Experimental and Theoretical Study of the Electronic States and Spectra of TeH and TeLi

“…In the present paper we report on experimental studies of near-infrared emission spectra of the tellurium lithium molecule, TeLi, and on detailed comparative ab initio relativistic configuration interaction calculations of the spectroscopic properties of the low-lying spin-orbit states of TeLi and the closely related TeH molecule. High-resolution Fourier-transform emission studies of the fine structure transitions of TeH (24) and TeF (25) have been reported previously. Experimental studies of other electronic transitions of TeF and ab initio calculations of the TeF electronic structure have also been completed and will be reported shortly.…”