Testing the ab initio quantum-scattering calculations for the D-2-He benchmark system with stimulated Raman spectroscopy

Abstract : 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.
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01879728
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Submitted on : Monday, September 24, 2018 - 11:32:48 AM
Last modification on : Thursday, February 7, 2019 - 2:27:29 PM

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Raul Z. Martinez, Dionisio Bermejo, Franck Thibault, Piotr Wcislo. Testing the ab initio quantum-scattering calculations for the D-2-He benchmark system with stimulated Raman spectroscopy. Journal of Raman Spectroscopy, Wiley, 2018, 49 (8), pp.1339-1349. ⟨10.1002/jrs.5391⟩. ⟨hal-01879728⟩

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