Simultaneous analysis of rotational and vibrational–rotational spectra of DF and HF to obtain irreducible molecular constants for HF

摘要

Analytic expressions of corrections for the breakdown of the Born?Oppenheimer approximationto Dunham’s Yij with optimal parameters, i.e., determinable clusters of expansion coefficients, areapplied to a data analysis of the rotational and vibrational-rotational transitions of HF reported in theliterature. All the available spectral lines of the two isotopologues, DF and HF, are simultaneouslyfitted to a single set of molecular parameters of HF within experimental errors. Fitting of a data set of 595 spectral transitions for DF and HF has generated only 20 minimal independent parameter values, i.e., "irreducible" molecular constants of HF, that are sufficient to precisely generate 82 Yij coefficients and 144 band constants in total: 41 Yij and 72 band constants each for DF and HF.