Morphing radial molecular property functions of hydroxyl

Abstract

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.