DOI: 10.1063/1.470971. An evaluation of existing potential energy surfaces for CO2–Ar: Pressure broadening and high-resolution spectroscopy of van der Waals complexes

An evaluation of existing potential energy surfaces for CO2–Ar: Pressure broadening and high-resolution spectroscopy of van der Waals complexes

10.1063/1.470971

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Nine different potential energy surfaces for CO2–Ar taken from the literature are tested for their ability to reproduce the spectra of the Ar–CO2 van der Waals complex and the pressure broadening of CO2 infrared lines by Ar. None of the potentials give a satisfactory account of all the experimental results. All the potentials are found to give significant discrepancies with at least some of the spectroscopic properties of the van der Waals complex. Coupled-states (CS) and infinite-order sudden (IOS) calculations of the pressure broadening cross sections are compared for a few of the potential energy surfaces. The IOS approximation is found to be seriously inaccurate for some potential surfaces, especially for high-j lines, so that CS calculations are essential when comparing with experimental line-shape data. CS calculations of line-broadening cross sections are therefore carried out on all nine different potential energy surfaces. For the pressure broadening coefficients, there are substantial uncertainties in the experimental results. Nevertheless, the only potential to give a satisfactory account of the pressure broadening is the electron gas potential of Preston and Pack, which is the least satisfactory of all for the spectra of the complex. It is concluded that a new potential that reconciles the different data sets is needed.

Bibliography

Roche, C. F., Ernesti, A., Hutson, J. M., & Dickinson, A. S. (1996). An evaluation of existing potential energy surfaces for CO2âAr: Pressure broadening and high-resolution spectroscopy of van der Waals complexes. The Journal of Chemical Physics, 104(6), 2156â2166.

Authors 4

Christine F. Roche (first)
Andreas Ernesti (additional)
Jeremy M. Hutson (additional)
Alan S. Dickinson (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:15 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 2:58 p.m.)
Indexed	1 month, 4 weeks ago (July 2, 2025, 3:26 p.m.)
Issued	29 years, 6 months ago (Feb. 8, 1996)
Published	29 years, 6 months ago (Feb. 8, 1996)
Published Print	29 years, 6 months ago (Feb. 8, 1996)

Funders 0

None

BibTeX

@article{Roche_1996, title={An evaluation of existing potential energy surfaces for CO2–Ar: Pressure broadening and high-resolution spectroscopy of van der Waals complexes}, volume={104}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.470971}, DOI={10.1063/1.470971}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Roche, Christine F. and Ernesti, Andreas and Hutson, Jeremy M. and Dickinson, Alan S.}, year={1996}, month=feb, pages={2156–2166} }

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