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 300 K. The pure rotational Raman spectra were obtaine...

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Bibliographic Details
Published inJournal of Raman spectroscopy Vol. 49; no. 8; pp. 1339 - 1349
Main Authors Martínez, Raúl Z., Bermejo, Dionisio, Thibault, Franck, Wcisło, Piotr
Format Journal Article
LanguageEnglish
Published Wiley 01.08.2018
Subjects
Physics
pure rotational Raman lines
pressure broadening and shifting
stimulated Raman spectroscopy
Molecular physics
Atomic and molecular collisions
D-2-He
Quantum dynamics
quantum scattering calculations
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Summary: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 300 K. 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 400 K. Experimental and calculated values agree well with each other.
ISSN:0377-0486
1097-4555
DOI:10.1002/jrs.5391