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  Calculation of the Si-H stretching-bending overtones in SiHCl3 employing ab initio potential energy and dipole moment surfaces

He, S. G., Lin, H., Bürger, H., Thiel, W., Ding, Y., & Zhu, Q. S. (2002). Calculation of the Si-H stretching-bending overtones in SiHCl3 employing ab initio potential energy and dipole moment surfaces. Journal of Chemical Physics, 116(1), 105-111. doi:10.1063/1.1417505.

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 Creators:
He, S. G.1, Author
Lin, H.2, Author              
Bürger, H.1, Author
Thiel, W.2, Author              
Ding, Y.3, Author              
Zhu, Q. S.1, Author
Affiliations:
1Berg Univ Gesamthsch Wuppertal, Fachbereich 9, D-42097; Wuppertal, Germany; Univ Sci & Technol China, Open Lab Bond Select Chem, Hefei 230026, Peoples R China; Univ Sci & Technol China, Inst Adv Studies, Hefei 230026, Peoples R China; Max, ou_persistent22              
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
3Research Group Pörschke, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445616              

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 Abstract: The Si-H stretching-bending overtones in SiHCl3 were investigated employing theoretically calculated potential energy surfaces (PES) and dipole moment surfaces (DMS). The coupled cluster method CCSD(T) was utilized to generate both one-dimensional (1D) and three-dimensional (3D) surfaces. An empirical 3D PES was also taken into consideration. The computed energy levels and band intensities agree reasonably well with observation for most of the bands. Comparison of CCSD(T) and density functional results for the very weak 2 nu (1) band shows that it is essential to calculate the DMS at a high level of quantum-chemical theory when cancellation of linear and quadratic contributions to the DMS is significant. The 3D ab initio PES yields more accurate band intensities than the empirical PES and therefore appears to be more realistic. (C) 2002 American Institute of Physics.

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Language(s): eng - English
 Dates: 2002-01-01
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 20411
DOI: 10.1063/1.1417505
ISI: 000172784700013
 Degree: -

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Title: Journal of Chemical Physics
  Alternative Title : J. Chem. Phys.
Source Genre: Journal
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Pages: - Volume / Issue: 116 (1) Sequence Number: - Start / End Page: 105 - 111 Identifier: ISSN: 0021-9606