Cargando…

Analysis of measured high-resolution doublet rovibronic spectra and related line lists of (12)CH and (16)OH

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. A...

Descripción completa

Detalles Bibliográficos
Autores principales: Furtenbacher, Tibor, Hegedus, Samuel T., Tennyson, Jonathan, Császár, Attila G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9382695/
https://www.ncbi.nlm.nih.gov/pubmed/35929432
http://dx.doi.org/10.1039/d2cp02240k
_version_ 1784769339072708608
author Furtenbacher, Tibor
Hegedus, Samuel T.
Tennyson, Jonathan
Császár, Attila G.
author_facet Furtenbacher, Tibor
Hegedus, Samuel T.
Tennyson, Jonathan
Császár, Attila G.
author_sort Furtenbacher, Tibor
collection PubMed
description 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.
format Online
Article
Text
id pubmed-9382695
institution National Center for Biotechnology Information
language English
publishDate 2022
publisher The Royal Society of Chemistry
record_format MEDLINE/PubMed
spelling pubmed-93826952022-09-08 Analysis of measured high-resolution doublet rovibronic spectra and related line lists of (12)CH and (16)OH Furtenbacher, Tibor Hegedus, Samuel T. Tennyson, Jonathan Császár, Attila G. Phys Chem Chem Phys Chemistry 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. The Royal Society of Chemistry 2022-07-25 /pmc/articles/PMC9382695/ /pubmed/35929432 http://dx.doi.org/10.1039/d2cp02240k Text en This journal is © the Owner Societies https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Furtenbacher, Tibor
Hegedus, Samuel T.
Tennyson, Jonathan
Császár, Attila G.
Analysis of measured high-resolution doublet rovibronic spectra and related line lists of (12)CH and (16)OH
title Analysis of measured high-resolution doublet rovibronic spectra and related line lists of (12)CH and (16)OH
title_full Analysis of measured high-resolution doublet rovibronic spectra and related line lists of (12)CH and (16)OH
title_fullStr Analysis of measured high-resolution doublet rovibronic spectra and related line lists of (12)CH and (16)OH
title_full_unstemmed Analysis of measured high-resolution doublet rovibronic spectra and related line lists of (12)CH and (16)OH
title_short Analysis of measured high-resolution doublet rovibronic spectra and related line lists of (12)CH and (16)OH
title_sort analysis of measured high-resolution doublet rovibronic spectra and related line lists of (12)ch and (16)oh
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9382695/
https://www.ncbi.nlm.nih.gov/pubmed/35929432
http://dx.doi.org/10.1039/d2cp02240k
work_keys_str_mv AT furtenbachertibor analysisofmeasuredhighresolutiondoubletrovibronicspectraandrelatedlinelistsof12chand16oh
AT hegedussamuelt analysisofmeasuredhighresolutiondoubletrovibronicspectraandrelatedlinelistsof12chand16oh
AT tennysonjonathan analysisofmeasuredhighresolutiondoubletrovibronicspectraandrelatedlinelistsof12chand16oh
AT csaszarattilag analysisofmeasuredhighresolutiondoubletrovibronicspectraandrelatedlinelistsof12chand16oh