Experimental and theoretical study of helium broadening and shift of HCO+ rotational lines

Buffa, Giovanni and Dore, Luca and Tinti, Francesca and Meuwly, Markus. (2008) Experimental and theoretical study of helium broadening and shift of HCO+ rotational lines. ChemPhysChem, 9 (15). pp. 2237-2244.

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Official URL: http://edoc.unibas.ch/dok/A5250873

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An experimental and theoretical study of pressure broadening and pressure shift of HCO(+) rotational lines perturbed by collisions with He is presented. Results are reported from measurements at 88 K for the lines j=4<--3, 5<--4 and 6<--5 with frequencies ranging from 0.35 to 0.54 THz. Using a new CCSD(T)/aug-cc-pVQZ potential energy surface for the He-HCO(+) interaction, the collisional line shape parameters are studied from fully quantum and semiclassical calculations. Results from the quantum treatment are in satisfactory agreement with experiments whereas the semiclassical approach can lead to appreciable differences. A study of the dependence of line width Gamma and shift s as a function of the translational energy shows the presence of quantum oscillations. Calculations on a previous Hartree-Fock-based potential energy surface lead to quite similar results for the collisional line shape parameters. Using a simplified version of the potential morphing method it is found that the line width Gamma is particularly sensitive to the long-range part of the potential energy surface. This also explains the success of the first line-broadening calculations which date back to the 1950s.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:07 Dec 2016 14:38
Deposited On:22 Mar 2012 14:07

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