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  Overtones of the Si−H Stretching−Bending Polyad in SiHD3: Internal Coordinate Force Field, ab initio Dipole Moment Surfaces, and Band Intensities

Lin, H., Bürger, H., He, S.-G., Yuan, L.-F., Breidung, J., & Thiel, W. (2001). Overtones of the Si−H Stretching−Bending Polyad in SiHD3: Internal Coordinate Force Field, ab initio Dipole Moment Surfaces, and Band Intensities. The Journal of Physical Chemistry A, 105(25), 6065-6072. doi:10.1021/jp010404t.

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 Creators:
Lin, Hai1, Author              
Bürger, Hans1, Author
He, Sheng-Gui2, Author
Yuan, Lan-Feng2, Author
Breidung, Jürgen3, Author              
Thiel, Walter3, Author              
Affiliations:
1Anorganische Chemie, Fachbereich 9, Universität-Gesamthochschule Wuppertal, D-42097 Wuppertal, Germany, ou_persistent22              
2Open Laboratory of Bond Selective Chemistry and the Institute for Advanced Studies, University of Science and Technology of China, Hefei, 230026, People’s Republic of China, ou_persistent22              
3Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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 Abstract: Overtones of the Si−H stretching−bending polyad of the SiHD3 molecule are studied using an internal coordinate force field model. The potential parameters are optimized by fitting to the experimental band centers. The Fermi resonance between the Si−H stretching and bending motions is insignificant due to cancellation of the contributions from kinetic and potential terms. This suggests a slow redistribution of vibrational energy between these two degrees of freedom and induces local mode character of respective vibrations. Band intensities are calculated by using ab initio one- and three-dimensional dipole moment surfaces (DMS). These agree reasonably well with the observations. The successful reproduction of relative intensities between the (n1 − 1)ʋ1 + 2ʋ5 stretching−bending combination bands and the n1ʋ1 stretching bands establishes the importance of the bending motion in the multidimensional DMS for intensity investigations.

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Language(s): eng - English
 Dates: 2001-01-312001-04-192001-06-022001-06-28
 Publication Status: Published in print
 Pages: 14
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jp010404t
 Degree: -

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Title: The Journal of Physical Chemistry A
  Other : J. Phys. Chem. A
Source Genre: Journal
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Publ. Info: Columbus, OH : American Chemical Society
Pages: 8 Volume / Issue: 105 (25) Sequence Number: - Start / End Page: 6065 - 6072 Identifier: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4