First-principles C band absorption spectra of SO2 and its isotopologues

Jiang, Bin; Kumar, Praveen; Kłos, Jacek; Alexander, Millard H.; Poirier, Bill; Guo, Hua

doi:10.1063/1.4980124

Title: First-principles C band absorption spectra of SO₂ and its isotopologues

Journal Article · Fri Apr 21 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4980124· OSTI ID:1465974

^[1];

^[2]; Kłos, Jacek ^[3];

^[3]; Poirier, Bill ^[2];

^[4]

Univ. of New Mexico, Albuquerque, NM (United States); Univ. of Science and Technology of China, Anhui (China)
Texas Tech Univ., Lubbock, TX (United States)
Univ. of Maryland, College Park, MD (United States)
Univ. of New Mexico, Albuquerque, NM (United States)

The low-energy wing of the C^~¹B₂ ← X^~¹A₁ absorption spectra for SO₂ in the ultraviolet region is computed for the 32S,³³S,³⁴S and ³⁶S isotopes, using the recently developed ab initio potential energy surfaces (PESs) of the two electronic states and the corresponding transition dipole surface. The state-resolved absorption spectra from various ro-vibrational states of SO₂(X^~¹A₁) are computed. When contributions of these excited ro-vibrational states are included, the thermally averaged spectra are broadened but maintain their key characters. Excellent agreement with experimental absorption spectra is found, validating the accuracy of the PESs. Here, the isotope shifts of the absorption peaks are found to increase linearly with energy, in good agreement with experiment

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Research Organization:: Univ. of New Mexico, Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0015997

OSTI ID:: 1465974

Alternate ID(s):: OSTI ID: 1361820

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 15; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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Accurate characterization of the lowest triplet potential energy surface of SO ₂ with a coupled cluster method Kumar, Praveen; Kłos, Jacek; Poirier, Bill The Journal of Chemical Physics, Vol. 150, Issue 14 https://doi.org/10.1063/1.5088959	journal	April 2019
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