Morphing radial molecular property functions of hydroxyl

0531250 - ÚOCHB 2021 RIV GB eng J - Journal Article
Augustovičová, L. D. - Špirko, Vladimír
Morphing radial molecular property functions of hydroxyl.
Journal of Quantitative Spectroscopy and Radiative Transfer. Roč. 254, Oct (2020), č. článku 107211. ISSN 0022-4073. E-ISSN 1879-1352
Institutional support: RVO:61388963
Keywords : hydroxyl radical * potential energy function * reduced potential * fine and hyperfine structure functions * line strengths * mass sensitivity of spectral transitions
OECD category: Physical chemistry
Impact factor: 2.468, year: 2020
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0022407320304337?via%3Dihub

Effective (mass-dependent) potential energy curves of the X2Π ground electronic states of isotopomers of the hydroxyl radical OH are constructed by morphing literature RKR and ab initio potential energy curves within the framework of the reduced potential energy curve (RPC) approach of Jenč. 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-rotation and fine and hyperfine energy patterns of the spin-ro-vibrational energy levels by morphing their RKR and ab initio approximants. The resulting functions enable reliable prediction for untested spectral regions on the one hand and quantitative testing of the impacts of external fields on the observed spectral transitions on the other.
Permanent Link: http://hdl.handle.net/11104/0309945