The band spectrum of thorium oxide

Edvinsson, G.; Selin, L.E.

doi:10.1016/0031-9163(64)90064-2

Cited by 6 publications

(8 citation statements)

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“…[b] Experimental value from Refs. [] or from present work (numbers in parenthesizes are one standard deviation (1 σ)).…”

Section: Resultsmentioning

confidence: 99%

“…All transitions reported in Refs. [] were measured with nearly the same precision (Supporting Information Table S1); hence these bands were weighted equally, with the exception of bands including N, A ″, Z ′, T ′, and I ′ ( v = 0) levels that are clearly perturbed. It should be noted that v = 0 levels of the I , L , U , and D ′ states are also perturbed, but to the lesser extent, and their bands were weighted accordingly.…”

Section: Methodsmentioning

confidence: 99%

“…Twenty‐nine experimentally characterized ThO v = 0 energy levels and the energy difference between the v = 0 levels of the Y and W states were available for fitting the CI LFT model parameters (all states with Ω ≤ 3). The results from the optimized model were then used to propose assignments for previously unidentified ThO molecular bands that are listed in the Vatican Atlas .…”

Section: Introductionmentioning

confidence: 99%

“…[] with data from higher resolution studies (Refs. []) is excellent, with an average deviation of only 0.07 Å (0.30 cm −1 ) for 35 band heads (Table S1 of the Supporting Information). The largest deviation of 0.15 Å (0.83 cm −1 ) was for the 4261.65 Å band.…”

Section: Introductionmentioning

confidence: 99%

“… [a] State label given in square brackets is the CI LFT predicted value in 1000 cm −1 . [b] Experimental value from Refs. or from present work (numbers in parenthesizes are one standard deviation (1 σ)). [c] CI LFT predicted value (see Tables S4–S9 of Supporting Information). [d] Refs. []. [e] Not available. …”

Section: Introductionmentioning

confidence: 99%

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The electronic structure of thorium monoxide: Ligand field assignment of states in the range 0–5 eV

Kaledin

2018

J Comput Chem

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Configuration interaction ligand field theory (CI LFT) calculations of the electronic energy levels of ThO were performed by treating the molecular electronic states as Th 2+ free-ion levels perturbed by the ligand field of O 2− . Twenty nine experimentally characterized ThO v = 0 energy levels, together with the energy difference between the v = 0 levels of the Y and W states were fitted using a CI LFT model that included Th 2+ 7s 2 , 6d7s, 6d 2 , 7s7p, 6d7p, 5f7s, and 7p 2 configurations. Predictions from these calculations were used to provide tentative assignments for 171 out of 250 ThO band heads listed by Gatterer et al.["Molecular Spectra of Metallic Oxides", Specola Vaticana (1957)]. Term energies for 30 electronic states have been determined based on these assignments. Subsequently, the CI LFT model was refined by fitting to a set of 59 electronic term energies. The inclusion of CI effects together with integer valence, atomic-in-molecule, ionic bonding ideas reveals atomic energy level patterns that are multiply replicated in the molecular energy level patterns of six Th 2+ O 2− atomic ion configurations (6d7s, 6d 2 , 7s7p, 6d7p, 5f7s, and 7p 2 ) revealing the underlying atomic ion structure that gives rise to the complex and seemingly erratic unassigned bands reported in the Vatican Atlas.

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“…[b] Experimental value from Refs. [] or from present work (numbers in parenthesizes are one standard deviation (1 σ)).…”

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%