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

Praveen Kumar; Bill Poirier

doi:10.1016/j.cplett.2019.136700

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

Praveen Kumar, Bill Poirier

Chemistry and Biochemistry

Research output: Contribution to journal › Article

2 Scopus citations

Abstract

A J-dependent rotational Hamiltonian method is presented for analyzing rovibrational spectra. The method is designed to: assign/verify (J,K_a,K_c) 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 language	English
Article number	136700
Journal	Chemical Physics Letters
Volume	733
DOIs	https://doi.org/10.1016/j.cplett.2019.136700
State	Published - Oct 16 2019

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Kumar, P., & Poirier, B. (2019). The J-dependent rotational Hamiltonian method for analyzing rovibrational spectra: Application to HO₂, H₂O, and O₃. Chemical Physics Letters, 733, [136700]. https://doi.org/10.1016/j.cplett.2019.136700

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