Radial molecular property functions of CH in its ground electronic state

0544065 - ÚOCHB 2022 RIV GB eng J - Článek v odborném periodiku
Augustovičová, L. - Špirko, Vladimír
Radial molecular property functions of CH in its ground electronic state.
Journal of Quantitative Spectroscopy and Radiative Transfer. Roč. 272, Sep (2021), č. článku 107809. ISSN 0022-4073. E-ISSN 1879-1352
Institucionální podpora: RVO:61388963
Klíčová slova: methylidyne radical * potential energy function * reduced potential * fine and hyperfine structure functions * mass sensitivity of spectral transitions
Obor OECD: Physical chemistry
Impakt faktor: 2.342, rok: 2021
Způsob publikování: Omezený přístup
https://doi.org/10.1016/j.jqsrt.2021.107809

Effective potential energy curves of the ground electronic states of isotopomers of the methylidyne radical CH are constructed by morphing accurate ab initio potential energy curves within the framework of Jenč’s reduced potential energy curve (RPC) approach. The morphing is performed by fitting the RPC parameters to available experimental ro-vibrational data. In turn, the resulting potential energy curves are used to determine the radial property functions describing the spin-orbit and 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 predicting outside prospected energy regions, and a quantitative probing of the impacts of external perturbations on the observed spectra.
Trvalý link: http://hdl.handle.net/11104/0321121