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Title: First-principles C band absorption spectra of SO 2 and its isotopologues

Abstract

The low-energy wing of the C ~ 1B 2 ← X ~ 1A 1 absorption spectra for SO 2 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 SO 2(X ~ 1A 1) 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

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [3];  [2]; ORCiD logo [4]
  1. Univ. of New Mexico, Albuquerque, NM (United States); Univ. of Science and Technology of China, Anhui (China)
  2. Texas Tech Univ., Lubbock, TX (United States)
  3. Univ. of Maryland, College Park, MD (United States)
  4. Univ. of New Mexico, Albuquerque, NM (United States)
Publication Date:
Research Org.:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1465974
Alternate Identifier(s):
OSTI ID: 1361820
Grant/Contract Number:  
SC0015997
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 15; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Jiang, Bin, Kumar, Praveen, Kłos, Jacek, Alexander, Millard H., Poirier, Bill, and Guo, Hua. First-principles C band absorption spectra of SO2 and its isotopologues. United States: N. p., 2017. Web. doi:10.1063/1.4980124.
Jiang, Bin, Kumar, Praveen, Kłos, Jacek, Alexander, Millard H., Poirier, Bill, & Guo, Hua. First-principles C band absorption spectra of SO2 and its isotopologues. United States. doi:10.1063/1.4980124.
Jiang, Bin, Kumar, Praveen, Kłos, Jacek, Alexander, Millard H., Poirier, Bill, and Guo, Hua. Fri . "First-principles C band absorption spectra of SO2 and its isotopologues". United States. doi:10.1063/1.4980124. https://www.osti.gov/servlets/purl/1465974.
@article{osti_1465974,
title = {First-principles C band absorption spectra of SO2 and its isotopologues},
author = {Jiang, Bin and Kumar, Praveen and Kłos, Jacek and Alexander, Millard H. and Poirier, Bill and Guo, Hua},
abstractNote = {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},
doi = {10.1063/1.4980124},
journal = {Journal of Chemical Physics},
number = 15,
volume = 146,
place = {United States},
year = {Fri Apr 21 00:00:00 EDT 2017},
month = {Fri Apr 21 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 3 works
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