Spectroscopy and electronic structure of the low-energy states of ThN
| Autor: | Michael C. Heaven, Joel R. Schmitz |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Physics
010304 chemical physics Electronic structure 010402 general chemistry 01 natural sciences Electron spectroscopy Molecular physics Atomic and Molecular Physics and Optics Spectral line 0104 chemical sciences Ab initio quantum chemistry methods Excited state 0103 physical sciences Electron configuration Physical and Theoretical Chemistry Ground state Spectroscopy |
| Zdroj: | Journal of Molecular Spectroscopy. 377:111426 |
| ISSN: | 0022-2852 |
| DOI: | 10.1016/j.jms.2021.111426 |
| Popis: | The electronic spectrum of ThN over the range 19,600–21,200 cm−1 is remarkably congested, showing at least twenty vibronic bands originating from the ground state zero-point level. Rotationally resolved spectra for eleven of these bands have been examined to probe the underlying reasons for the dense manifold of states. Dispersed fluorescence spectra and fluorescence decay lifetimes were measured to provide addition insights. The experimental measurements were complemented by electronic structure calculations for the low-energy doublet and quartet states. The ab initio calculations yielded a density of excited states that was consistent with the congested spectrum. These states were derived from the formal configurations Th3+(6d)N3−, Th2+(7s2)N2−(2p5) and Th2+(7s6d)N2−(2p5). The calculations indicated that the rotational and vibrational constants would be characteristic of the electronic configurations. This prediction was not borne out by the experimental data, suggesting that the full range of inter-configurational state interactions were not captured by the computational model. |
| Databáze: | OpenAIRE |
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