This work reports the full quantum calculations of the spectral line shape parameters for the P(22) line of 13CO and the P(31) line of 12CO in the fundamental band perturbed by He or Ar from 20 to 1000 K for the first time. The generalized spectroscopic cross sections of CO–He/Ar indicate that the Dicke narrowing effect competes with the pressure broadening effect. The pressure broadening can be explained by the dynamic behaviors of intermolecular collisions. The intermolecular inelastic collisions contribute more than 95% to the pressure broadening in both CO–He and CO–Ar systems at high temperatures. Regarding the state-to-state inelastic contributions to pressure broadening, the maximum contribution out of the final state of a given line is close to that out of the initial state. The Dicke narrowing effect influences the line shape profile significantly at high temperatures, which suggests that it is indispensable for reproducing the spectral line profile. With the Dicke narrowing effect, the calculated pressure-broadening coefficients and spectral intensity distribution are in good agreement with the available experimental observations.
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14 December 2022
Research Article|
December 08 2022
Fully quantum calculations of the line shape parameters for 1-0 P(22) and P(31) lines of CO perturbed by He or Ar
Shijie Chai;
Shijie Chai
(Data curation, Formal analysis, Methodology, Visualization, Writing – original draft, Writing – review & editing)
1
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University
, Nanjing 210023, China
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Qixin Chen;
Qixin Chen
a)
(Conceptualization, Methodology)
1
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University
, Nanjing 210023, China
a)Authors to whom correspondence should be addressed: [email protected]; [email protected]; and [email protected]
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Dongzheng Yang
;
Dongzheng Yang
a)
(Methodology, Software, Writing – review & editing)
2
Department of Chemistry and Chemical Biology, University of New Mexico
, Albuquerque, New Mexico 87131, USA
a)Authors to whom correspondence should be addressed: [email protected]; [email protected]; and [email protected]
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Yanzi Zhou
;
Yanzi Zhou
a)
(Funding acquisition, Methodology, Project administration, Supervision, Writing – original draft, Writing – review & editing)
1
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University
, Nanjing 210023, China
a)Authors to whom correspondence should be addressed: [email protected]; [email protected]; and [email protected]
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Daiqian Xie
Daiqian Xie
(Funding acquisition, Project administration, Supervision)
1
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University
, Nanjing 210023, China
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a)Authors to whom correspondence should be addressed: [email protected]; [email protected]; and [email protected]
J. Chem. Phys. 157, 224301 (2022)
Article history
Received:
September 09 2022
Accepted:
November 18 2022
Citation
Shijie Chai, Qixin Chen, Dongzheng Yang, Yanzi Zhou, Daiqian Xie; Fully quantum calculations of the line shape parameters for 1-0 P(22) and P(31) lines of CO perturbed by He or Ar. J. Chem. Phys. 14 December 2022; 157 (22): 224301. https://doi.org/10.1063/5.0124989
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