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  The vibrational overtones of SiH4 isotopomers: experimental wavenumbers, assignment, ab initio dipole moment surfaces and intensities

Lin, H., He, S.-G., Wang, X.-G., Yuan, L.-F., Bürger, H., D'Eu, J.-F., et al. (2001). The vibrational overtones of SiH4 isotopomers: experimental wavenumbers, assignment, ab initio dipole moment surfaces and intensities. Physical Chemistry Chemical Physics, 3(17), 3506-3517. doi:10.1039/b104487g.

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Datensatz-Permalink: https://hdl.handle.net/11858/00-001M-0000-0023-CBF6-D Versions-Permalink: https://hdl.handle.net/11858/00-001M-0000-0023-CBF7-B
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 Urheber:
Lin, Hai1, 2, Autor           
He, Sheng-Gui3, Autor
Wang, Xiao-Gang4, Autor
Yuan, Lan-Feng3, Autor
Bürger, Hans2, Autor
D'Eu, Jean-François2, Autor
Reuter, Natalie1, Autor
Thiel, Walter1, Autor           
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Anorganische Chemie, Fachbereich 9, Universität-Gesamthochschule Wuppertal, D-42097 Wuppertal, Germany, ou_persistent22              
3Open Laboratory of Bond Selective Chemistry, and the Institute for Advanced Studies, University of Science and Technology of China, Hefei, 230026, P. R. China, ou_persistent22              
4Departement de chimie, Université de Montreal, C. P. 6128, succursale Centre-ville, Montreal, Quebec H3C 3J7, Canada, ou_persistent22              

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 Zusammenfassung: The overtone spectra of SiHD3, SiH2D2 and SiH3D in the range 2000–9000 cm−1 have been measured up to 720000 Pa m using a Bruker 120HR interferometer. The transition frequencies and intensities are reported. The observed band centers are found to be in good agreement with the predictions from high order canonical Van Vleck perturbation theory (CVPT) calculations. A four-dimensional Si–H stretching dipole moment surface (DMS) has been determined from coupled cluster [CCSD(T)] methods and expanded using a bond dipole model and a Cartesian model. The band intensities of the Si–H and Si–D stretching transitions have been computed employing these expansions and a local mode force field optimized to the observed band centers. The calculations agree reasonably well with observations for most bands. The vibrational intensity anomaly in the third local mode manifolds is partly reproduced and is attributed to the cancellation of linear and quadratic terms in the DMS.

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Sprache(n): eng - English
 Datum: 2001-05-212001-06-252001-08-132001
 Publikationsstatus: Erschienen
 Seiten: 12
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1039/b104487g
 Art des Abschluß: -

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Titel: Physical Chemistry Chemical Physics
  Kurztitel : Phys. Chem. Chem. Phys.
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Cambridge, England : Royal Society of Chemistry
Seiten: 12 Band / Heft: 3 (17) Artikelnummer: - Start- / Endseite: 3506 - 3517 Identifikator: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1