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Radial molecular property functions of the Asup2/supΣsup+/sup state of hydroxyl
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SYSNO ASEP 0541411 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Radial molecular property functions of the Asup2/supΣsup+/sup state of hydroxyl Author(s) Augustovičová, L. D. (CZ)
Špirko, Vladimír (UOCHB-X) ORCIDArticle number 107530 Source Title Journal of Quantitative Spectroscopy and Radiative Transfer. - : Elsevier - ISSN 0022-4073
Roč. 266, May (2021)Number of pages 7 s. Language eng - English Country GB - United Kingdom Keywords hydroxyl radical ; potential energy function ; reduced potential ; fine and hyperfine structure functions ; mass sensitivity of spectral transitions OECD category Physical chemistry Method of publishing Limited access Institutional support UOCHB-X - RVO:61388963 UT WOS 000642460800018 EID SCOPUS 85102137749 DOI 10.1016/j.jqsrt.2021.107530 Annotation Effective (mass-dependent) potential energy curves of the A2Σ+ electronic states of the 16OH and 16OD isotopomers of the hydroxyl radical OH are constructed by morphing reliable ab initio potential energy curves within the framework of the Jenč reduced potential energy curve (RPC) approach. In turn, the resulting potential energy curves are used to determine the radial functions describing the spin-rotation and hyperfine energy patterns of the spin-rovibrational energy levels by morphing/fitting their ab initio/empirical approximants. The resulting functions allow for reliable predictions for untested spectral regions, provide a base for testing the impacts of external fields on the measured spectral transitions, and allow for accurate estimations of the mass sensitivity of the hydroxyl spectral transitions appearing as suitable probes of a cosmological variability of the electron-to-proton mass ratio. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2022 Electronic address https://doi.org/10.1016/j.jqsrt.2021.107530
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