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