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Ab initio investigation of the line-shape parameters for atmosphere-relevant molecular systems

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HAL Id: hal-02931937

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Ab initio investigation of the line-shape parameters for atmosphere-relevant molecular systems

H Jóźwiak, Franck Thibault, Hubert Cybulski, N. Stolarczyk, M. Gancewski, Piotr Wcislo

To cite this version:

H Jóźwiak, Franck Thibault, Hubert Cybulski, N. Stolarczyk, M. Gancewski, et al.. Ab initio inves- tigation of the line-shape parameters for atmosphere-relevant molecular systems. 31st International Conference on Photonic, Electronic and Atomic Collisions, ICPEAC 2019, Jul 2019, Deauville, France.

pp.132033, �10.1088/1742-6596/1412/13/132033�. �hal-02931937�

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Journal of Physics: Conference Series

PAPER • OPEN ACCESS

Ab initio investigation of the line-shape parameters for atmosphere- relevant molecular systems

To cite this article: H Jówiak et al 2020 J. Phys.: Conf. Ser. 1412 132033

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Published under licence by IOP Publishing Ltd

ICPEAC2019

Journal of Physics: Conference Series 1412 (2020) 132033

IOP Publishing doi:10.1088/1742-6596/1412/13/132033

1

Ab initio investigation of the line-shape parameters for atmosphere-relevant molecular systems

H J´ o´ zwiak

1∗

, F Thibault

2

, H Cybulski

1

, N Stolarczyk

1

, M Gancewski

1

and P Wcis lo

1

1Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toru´n, Grudziadzka 5, 87-100 Toru´n, Poland

2Institut de Physique de Rennes, UMR CNRS 6251, Universit´e de Rennes 1, Campus de Beaulieu, Bˆat.11B, F-35042 Rennes, France

Synopsis We demonstrate the results of the firstab initioinvestigation of the line-shape parameters for two molecular systems important for atmospheric studies: CO-N2and O2-N2. We provide the pressure broadening and shift coefficients with their speed dependencies for purely rotational lines, calculated from highly accurate potential energy surfaces with the close-coupling scheme. This is the first, fully quantum approach to the problem of determination of the spectral line shapes for the systems important for terrestrial atmospheric measurements.

The reduction of systematic errors in the at- mospheric measurements of the Earth requires careful treatment of effects perturbing the shapes of the spectral lines. The accuracy of the classi- cal or semi-classical calculations of the line-shape parameters is not always satisfactory. How- ever, fully quantum calculations of the pressure broadening and shift coefficients for the helium- perturbed H

2

system resulted in a very good agreement with experimental data [1].

We present the results of the investigation of the line-shape parameters for two atmospheric systems based on

ab initio

quantum-scattering calculations. The first one is the nitrogen- perturbed CO molecule, for which we investi- gated the R(0) purely rotational line. We use the most accurate potential energy surfaces (PESs), calculated by means of the state-of-the-art quan- tum chemistry methods [2,

3,4]. The PESs are

expanded over bispherical harmonics leading to 205 radial coupling terms. The close-coupling equations are solved for a wide range of kinetic energies. The generalized spectroscopic cross sec- tions, obtained from the scattering matrices, lead to the first-ever pressure broadening and shift co-

efficients for the CO-N

2

system, calculated using the fully quantum approach.

The second system is the nitrogen-perturbed oxygen. We use the four-dimensional PES [5], which is also expanded over the bispherical har- monics, leading to 85 radial coupling terms. The same methodology is used to obtain the general- ized spectroscopic cross sections from the close- coupling equations and the scattering matrix.

This is the first

ab initio

investigation of the line- shape parameters in the O

2

-N

2

system. The data provided through the investigation of both sys- tems can be used for populating the HITRAN database [6].

References

[1] S lowi´nski Met al in preparation

[2] Cybulski Het al2018Phys. Chem. Chem. Phys 2012624

[3] Surin L Aet al2018J. Chem. Phys.148044313 [4] Liu J Met al2018Phys. Chem. Chem. Phys20

2036

[5] Bartolomei Met al2014 J. Phys. Chem. A118 6584

[6] Gordon I Eet al2017J. Quant. Spectrosc. Radiat.

Transf.2033

∗E-mail: [email protected]

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