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Testing the ab initio quantum-scattering calculations for the D2 -He benchmark system with stimulated Raman spectroscopy

Authors :
Dionisio Bermejo
Piotr Wcisło
Raúl Z. Martínez
Franck Thibault
Spanish National Research Council (CSIC)
Institut de Physique de Rennes (IPR)
Université de Rennes 1 (UR1)
Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS)
Institute of Physics, Nicolaus Copernicus University
Nicolaus Copernicus University [Toruń]
Ministerio de Economia y Competitividad, Spain [FIS2017-84391-C2-1-P]
Vicepresidencia de Investigacion Cientifica y Tecnica of Consejo Superior de Investigaciones Cientificas, Spain
National Science Centre, Poland [2015/19/D/ST2/02195]
Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS)
Source :
Journal of Raman Spectroscopy, Journal of Raman Spectroscopy, Wiley, 2018, 49 (8), pp.1339-1349. ⟨10.1002/jrs.5391⟩, Journal of Raman Spectroscopy, 2018, 49 (8), pp.1339-1349. ⟨10.1002/jrs.5391⟩
Publication Year :
2018
Publisher :
Wiley, 2018.

Abstract

International audience; This work presents a comparison between experimental and calculated values for the collisional line broadenings and shifts of the S-0(0), S-0(1), and S-0(2) lines of the rotational Raman spectrum of D-2 perturbed by He at 77, 195, and 300K. The pure rotational Raman spectra were obtained by means of a stimulated Raman spectroscopy experimental setup. Close coupling dynamical calculations were performed on the most recent ab initio H-2-He potential energy surface. The resulting scattering matrix elements implemented in the general Hess method allow us to provide pressure broadening, pressure shifting, and Dicke coefficients from 10 to 400K. Experimental and calculated values agree well with each other.

Details

ISSN :
03770486 and 10974555
Volume :
49
Database :
OpenAIRE
Journal :
Journal of Raman Spectroscopy
Accession number :
edsair.doi.dedup.....4a94fb52b21cb1326497bc46ed1f2e2b
Full Text :
https://doi.org/10.1002/jrs.5391