The J-dependent rotational Hamiltonian method for analyzing rovibrational spectra: Application to HO2, H2O, and O3

Praveen Kumar, Bill Poirier

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Abstract

A J-dependent rotational Hamiltonian method is presented for analyzing rovibrational spectra. The method is designed to: assign/verify (J,Ka,Kc) and v quantum numbers to rovibrational energy levels; fit flexible rotor rotational constants to experimental/theoretical rovibrational energy level data; interpolate/extrapolate missing energy level data; assess the quality/consistency of the rovibrational data. The method resembles the standard “effective Hamiltonian” approach (Watson, 1967, 1968) except that the rotational constants themselves depend on J, which provides a number of advantages. The method is applied here to three molecules: HO2, O3, and H2O.

Original languageEnglish
Article number136700
JournalChemical Physics Letters
Volume733
DOIs
StatePublished - Oct 16 2019

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