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The H2–H complex :
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Gustafsson, MagnusUniversity of Texas, Physics Department
(author)
The H2–H complex : Interaction-induced dipole surface and infrared absorption spectra
- Article/chapterEnglish2003
Publisher, publication year, extent ...
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AIP Publishing,2003
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:ltu-3131
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https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-3131URI
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https://doi.org/10.1063/1.1529681DOI
Supplementary language notes
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Language:English
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Summary in:English
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Classification
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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Upprättat; 2003; 20141020 (maggus)
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A quantum chemical dipole surface of interacting H2–H pairs is obtained and collision-induced absorption spectra are computed for temperatures from 200 to 1000 K and frequencies from 0 to 6000 cm−1. The effect of the anisotropy of the potential energy is investigated and turns out to be almost negligible at the temperature for which a close-coupled quantum calculation was done. The smallness of the effect stems from the short range character of the anisotropic potential components for H2–H. Accordingly the isotropic potential approximation could be applied in most of the present calculations. The accuracy of the dipole surface as well as that of the ab initiopotential energy surface that enters the calculations of the spectra are believed to permit prediction of absolute spectral intensities with an accuracy in the 5% range.
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Added entries (persons, corporate bodies, meetings, titles ...)
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Frommhold, LotharUniversity of Texas, Physics Department
(author)
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Meyer, WilfriedFachbereich Chemie, Universität Kaiserslautern, Germany
(author)
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University of Texas, Physics DepartmentFachbereich Chemie, Universität Kaiserslautern, Germany
(creator_code:org_t)
Related titles
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In:Journal of Chemical Physics: AIP Publishing118:4, s. 1667-14720021-96061089-7690
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