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          Institute: MPI für Kohlenforschung     Collection: Publikationen MPI für Kohlenforschung     Display Documents



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ID: 20411.0, MPI für Kohlenforschung / Publikationen MPI für Kohlenforschung
Calculation of the Si-H stretching-bending overtones in SiHCl3 employing ab initio potential energy and dipole moment surfaces
Authors:He, S. G.; Lin, H.; Bürger, H.; Thiel, W.; Ding, Y.; Zhu, Q. S.
Language:English
Date of Publication (YYYY-MM-DD):2002-01-01
Title of Journal:Journal of Chemical Physics
Journal Abbrev.:J. Chem. Phys.
Volume:116
Issue / Number:1
Start Page:105
End Page:111
Review Status:Peer-review
Audience:Experts Only
Abstract / Description: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.
Comment of the Author/Creator:Date: 2002, JAN 1
External Publication Status:published
Document Type:Article
Communicated by:N. N.
Affiliations:MPI für Kohlenforschung
External Affiliations:Berg 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
Identifiers:ISI:000172784700013 [ID No:1]
ISSN:0021-9606 [ID No:2]
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