Joint survey of the experimental high-resolution spectra of H16O37Cl and H16O35Cl with a reanalysis of the [formula omitted] band

Abstract

The study starts with a detailed analysis of all the high-resolution rovibrational transitions measured for the minor hypochlorous acid isotopologue H16O37Cl, employing the Marvel (Measured Active Rotational-Vibrational Energy Levels) procedure. The survey considers 16 sources, the wavenumber coverage of the transitions extends from the microwave to the visible region, corresponding to 13 vibrational parent states. Experimental transitions data from older (1994, 1996, and 2000) sources, not published explicitly in the original papers, are presented in here for the first time; the newly reported transitions represent about one third of all the transitions assigned for H16O37Cl. Then a minor update to the transitions and levels of H16O35Cl published in J. Mol. Spectrosc. 384 (2022) 111561 is provided. Proper labelling and internal consistency of the transitions and the empirical rovibrational energies of H16O35Cl and H16O37Cl is enforced utilizing effective Hamiltonian (EH) and first-principles variational nuclear-motion computation results. An iteratively updated line list, based on empirical and EH rovibrational energy levels and first-principles intensities, is used to assign a significant number of new transitions in the 2ν2 band (2300–2800 cm−1) for both isotopologues. At the end, for H16O35Cl/H16O37Cl, from the total of 20349/10266 experimentally measured transitions considered, 20119/10124 could be validated, allowing the derivation of 5760/3933 empirical rovibrational energy levels with well-defined uncertainties. Improved parameters for an effective Hamiltonian corresponding to the 2ν2 state are given. A comparison with data in the canonical spectroscopic line-by-line database HITRAN is also provided.