1. Testing the ab initio quantum-scattering calculations for the D2 -He benchmark system with stimulated Raman spectroscopy
- Author
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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], and Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS)
- Subjects
010504 meteorology & atmospheric sciences ,quantum scattering calculations ,Ab initio ,01 natural sciences ,Molecular physics ,symbols.namesake ,0103 physical sciences ,General Materials Science ,Stimulated raman ,pure rotational Raman lines ,Quantum dynamics ,010306 general physics ,Spectroscopy ,0105 earth and related environmental sciences ,[PHYS]Physics [physics] ,Physics ,pressure broadening and shifting ,Benchmark (computing) ,symbols ,D-2-He ,Atomic and molecular collisions ,Scattering theory ,Raman spectroscopy ,stimulated Raman spectroscopy - 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.
- Published
- 2018
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