Line lists for X3Σ− and a1Δ vibration-rotation bands of SO

Bernath, P. F.; Johnson, Ryan M.; Liévin, Jacques

doi:10.1016/j.jqsrt.2022.108317

Cited by 2 publications

(1 citation statement)

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“…SO has been subject to pure rotational, 13–15 electronic, 16–20 and ro-vibrational 21–23 experimental spectroscopic studies. More recently, Bernath et al 24,25 produced empirical line lists for the b 1 Σ + –X 3 Σ − and a 1 Δ–X 3 Σ − rovibronic bands and for the X 3 Σ − and a 1 Δ rovibrational bands of SO. The literature also contains many theoretical studies of SO, the most comprehensive, and one we compare to often, being Yu and Bian 26 who give spectroscopic constants on all electronic states we consider here (except (3) 1 Π) computed through internally contracted multireference configuration interaction (ic-MRCI) methods using aug-cc-pV5Z basis sets.…”

Section: Introductionmentioning

confidence: 99%

An ab initio study of the rovibronic spectrum of sulphur monoxide (SO): diabatic vs. adiabatic representation

Brady

Yurchenko

Kim

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

An ab initio study of the rovibronic spectrum of sulphur monoxide (SO): diabatic vs. adiabatic representation

Brady

Yurchenko

Kim

et al. 2022

Phys. Chem. Chem. Phys.

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ExoMol line lists – LVI. The SO line list, MARVEL analysis of experimental transition data and refinement of the spectroscopic model

Brady,

Yurchenko,

Tennyson

et al. 2023

Monthly Notices of the Royal Astronomical Society

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A semi-empirical IR/Vis line list, SOLIS, for the sulphur monoxide molecule 32S16O is presented. SOLIS includes accurate empirical rovibrational energy levels, uncertainties, lifetimes, quantum number assignments, and transition probabilities in the form of Einstein A coefficients covering the X 3Σ−, a 1Δ, b 1Σ+, A 3Π, B 3Σ−, A″ 3Σ+, A′ 3Δ and e 1Π systems and wavenumber range up to 43303.5 cm−1 (≥230.93 nm) with J ≤ 69. SOLIS has been computed by solving the rovibronic Schrödinger equation for diatomics using the general purpose variational code Duo and starting from a published ab initio spectroscopic model of SO (including potential energy curves, coupling curves, (transition) dipole moment curves) which is refined to experimental data. To this end, a database of 50 106 experimental transitions, 48 972 being non-redundant, has been compiled through the analysis of 29 experimental sources, and a self-consistent network of 8558 rovibronic energy levels for the X, a, b, A, B, and C electronic states has been generated with the marvel algorithm covering rotational and vibrational quantum numbers J ≤ 69 and v ≤ 30 and energies up to 52350.40 cm−1. No observed transitions connect to the B 3Σ−(v = 0) state which is required to model perturbations correctly, so we leave fitting the B 3Σ− and C 3Π state UV model to a future project. The SO line list is available at ExoMol from www.exomol.com.

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Line lists for X3Σ− and a1Δ vibration-rotation bands of SO

Cited by 2 publications

References 42 publications

An ab initio study of the rovibronic spectrum of sulphur monoxide (SO): diabatic vs. adiabatic representation

An ab initio study of the rovibronic spectrum of sulphur monoxide (SO): diabatic vs. adiabatic representation

ExoMol line lists – LVI. The SO line list, MARVEL analysis of experimental transition data and refinement of the spectroscopic model

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