ELECTRONIC STRUCTURE AND SPECTROSCOPY OF OThF

Rodriguez, Arianna

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https://hdl.handle.net/2142/122678 Copy

Description

Title

ELECTRONIC STRUCTURE AND SPECTROSCOPY OF OThF

Author(s)

Rodriguez, Arianna

Contributor(s)

• Heaven, Michael
• Han, Jiande
• Yan, Jiarui

Issue Date

2023-06-20

Keyword(s)

• Electronic structure
• potential energy surfaces

Abstract

Electronic spectra of gas-phase polyatomic actinide species such as UO₂ᵃ and UF₂ have yielded electronic spectra where the rotational structure cannot be resolved at a resolution of 0.06 cm−¹. The molecules are predicted to be linear, so the lack of resolvable rotational structure appears to be a consequence of high electronic state densities. To probe this notion we have examined OThF, where the electronic complexity is reduced as there is only one unpaired electron in the metal-centered orbitals. Gas phase OThF has been generated by laser ablating Th metal in the presence of trace amounts of SF₆ and O₂. Six prominent vibronic bands were observed in the range 27700-28900 cm−¹. These bands were detected using both REMPI and LIF techniques. An additional intense band was observed at 22430 cm−¹. TD-DFT calculations indicate that OThF is a bent molecule in the ground and low-lying electronically excited states. Attempts to ed data and computational studies of OThF are in progress.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122678

DOI

https://doi.org/10.15278/isms.2023.7213

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