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Roto-translational Raman spectra of pairs of hydrogen molecules from first principles
Department of Chemistry, University of Gothenburg.ORCID iD: 0000-0002-7629-0169
University of Texas, Physics Department.
Department of Chemistry, Michigan State University.
Department of Chemistry, Michigan State University.
2009 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 130, no 16, article id 164314Article in journal (Refereed) Published
Abstract [en]

We calculate the collision-induced, roto-translational, polarized, and depolarized Raman spectra of pairs of H2 molecules. The Schrödinger equation of H2–H2scattering in the presence of a weak radiation field is integrated in the close-coupled scheme. This permits the accounting for the anisotropy of the intermolecular potential energy surface and thereby it includes mixing of polarizability components. The static polarizability invariants, trace and anisotropy, of two interactingH2 molecules were obtained elsewhere [Li et al., J. Chem. Phys.126, 214302 (2007)] from first principles. Here we report the associated spherical tensor components which, along with the potential surface, are input in the calculation of the supramolecular Raman spectra. Special attention is paid to the interferences in the wings of the rotational S0(0) and S0(1) lines of the H2 molecule. The calculated Raman pair spectra show reasonable consistency with existing measurements of the polarized and depolarized Raman spectra of pairs of H2 molecules.

Place, publisher, year, edition, pages
2009. Vol. 130, no 16, article id 164314
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Other Physics Topics
Research subject
Tillämpad fysik
Identifiers
URN: urn:nbn:se:ltu:diva-15923DOI: 10.1063/1.3123163Local ID: f7fbe42c-b84d-4b6d-b688-75ea62ffdf06OAI: oai:DiVA.org:ltu-15923DiVA, id: diva2:988899
Note
Upprättat; 2009; 20141019 (maggus)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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Gustafsson, Magnus

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