Analysis of measured high-resolution doublet rovibronic spectra and related line lists of 12CH and 16OH. Issue 32 (5th August 2022)

• Record Type: Journal Article
• Authors: Furtenbacher, Tibor; Hegedus, Samuel T.; Tennyson, Jonathan; Császár, Attila G.
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 32(2022)
• Page Start: 19287
• Page End: 19301
• Publication Date: 2022-08-05
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp02240k
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Understanding the energy-levels and rovibronic spectra of the ethylidyne (CH) and the hydroxyl (OH) radicals is mandatory for a multitude of modelling efforts within multiple chemical, combustion, astrophysical, and atmospheric environments. Abstract : Detailed understanding of the energy-level structure of the quantum states as well as of the rovibronic spectra of the ethylidyne (CH) and the hydroxyl (OH) radicals is mandatory for a multitude of modelling efforts within multiple chemical, combustion, astrophysical, and atmospheric environments. Accurate empirical rovibronic energy levels, with associated uncertainties, are reported for the low-lying doublet electronic states of 12 CH and 16 OH, using the Measured Active Rotational-Vibrational Energy Levels (Marvel ) algorithm. For 12 CH, a total of 1521 empirical energy levels are determined in the primary spectroscopic network (SN) of the radical, corresponding to the following seven electronic states: X 2 Π, A 2 Δ, B 2 Σ −, C 2 Σ +, D 2 Π, E 2 Σ +, and F 2 Σ + . The energy levels are derived from 6348 experimentally measured and validated transitions, collected from 29 sources. For 16 OH, the lowest four doublet electronic states, X 2 Π, A 2 Σ +, B 2 Σ +, and C 2 Σ +, are considered, and a careful analysis and validation of 15 938 rovibronic transitions, collected from 45 sources, results in 1624 empirical rovibronic energy levels. The large set of spectroscopic data presented should facilitate the refinement of line lists for the 12 CH and 16 OH radicals. For both molecules hyperfine-resolved experimental transitions have also been considered, forming SNs independent from the primary SNs.