The X22Π12→X12Π32 electronic transitions of tellurium monohalides in the near infrared

Fink, E.H.; Setzer, K.D.; Ramsay, D. A.; Vervloët, M.

doi:10.1016/0009-2614(91)85027-t

Cited by 14 publications

(2 citation statements)

References 11 publications

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“…Low resolution infrared spectra for TeF, TeCl, TeBr and TeI are also known. 63 Another interesting example from the Fink group is the infrared electronic transitions of BiP, BiAs and BiSb. 64 These diatomics are isovalent with N 2 and have X 1 S ground states.…”

Section: Chemiluminescencementioning

confidence: 99%

6 Infrared emission spectroscopy

Bernath

2000

Annu. Rep. Prog. Chem., Sect. C

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Section: Chemiluminescencementioning

confidence: 99%

6 Infrared emission spectroscopy

Bernath

2000

Annu. Rep. Prog. Chem., Sect. C

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“…Para os elementos mais pesados do grupo dos calcogênios, resultados são mais abundantes para TeX do que para o SeX. Estudos experimentais dos sistemas TeX (X = Cl, Br, I) foram publicados por Oldershaw e Robinson [21,22], e por Fink e colaboradores [23,24].…”

Section: Introductionunclassified

Estudo da estrutura, ligação, termoquímica e espectroscopia dos sistemas SeI e <sup>1</sup>[H, Se, I]

Belinassi¹

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New molecular species HSeI and HISe lying on the 1 [H, Se, I] potencial energy surface (PES) as well as the diatomic molecule selenium monoiodide (SeI) were investigated theoretically for the rst time at a high level of theory, CCSD(T)/CBS and SA-CASSCF/MRCI, respectively. The overall picture of all doublet and quartet (Λ+S) states correlating with the three lowest dissociation channels of the SeI and the associated Ω states provide reliable results to help understand the lack of experimental data on its transitions and to plan the investigation and determination of spectroscopic parameters.Transition probabilities were computed for the transitions X 2 − X 1 , A 1 − X 1 , A 2 − X 1 , and A 2 − X 2 , originated from the spin-forbidden 1 4 Σ − − X 2 Π system, and the corresponding radiative lifetimes evaluated.The energetic, structural and spectroscopic aspects associated with the stationary points and transition state in the PES 1 [H, Se, I] were also characterized, as well as the heat of formation of the isomers. Computations were carried out with the series correlation consistent basis sets (aug-cc-pVn Z-PP) and the results extrapolated to the complete basis set limit. Accounting for core-valence correlation into the wavefunction, and of anharmonic eects on the vibrational frequencies were also explored, making the results of the structural, energetic, and vibrational properties a very reliable source of data for these yet unknown species. The isomer HSeI turned out to be more stable by 42.04 kcal mol −1 than HSeI. These two isomers are separated by a barrier (∆G # ) of 52.35 kcal mol −1 . Corrections arising from spin-orbit and scalar relativistic eects were also considered in the evaluation of atomization energies. For SeI, we estimate ∆ f H values of 36.87 and 35.16 kcal mol −1 at 0 K and 298.15 K; for HSeI, we had 18.25 and 16.72 kcal mol −1 , respectively.In general, we hope that the reliability of the results present in this work can serve as an excellent guide for spectroscopists in the search and characterization of these chemical species still unknown experimentally.

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