Radial molecular property functions of NO in its ground electronic state

0570881 - ÚOCHB 2024 RIV GB eng J - Článek v odborném periodiku
Augustovičová, L. D. - Špirko, Vladimír
Radial molecular property functions of NO in its ground electronic state.
Journal of Quantitative Spectroscopy and Radiative Transfer. Roč. 302, July (2023), č. článku 108562. ISSN 0022-4073. E-ISSN 1879-1352
Institucionální podpora: RVO:61388963
Klíčová slova: nitric oxide * potential energy function * fine and hyperfine structure functions * electric dipole moment function * vibrational effects
Obor OECD: Physical chemistry
Impakt faktor: 2.3, rok: 2022
Způsob publikování: Omezený přístup
https://doi.org/10.1016/j.jqsrt.2023.108562

Effective potential energy curves of the ground electronic states of the isotopomers of nitric oxide (NO) are constructed by morphing the best empirical potential energy function from the literature within the framework of the Jenč reduced potential energy curve (RPC) approach. The morphing is performed by fitting the RPC parameters to available experimental ro-vibrational data. Subsequently, the resulting potential energy curves are used to determine the radial property functions describing the spin–orbit, fine and hyperfine energy patterns of the spin-ro-vibrational energy levels by morphing their ab initio approximants or by a direct fitting to experiment. The resulting functions enable reliable predictions outside the so-far prospected energy regions and quantitative probing of the impacts of external perturbations on the observed spectra.
Trvalý link: https://hdl.handle.net/11104/0342211