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.

doi:10.1063/1.1417505

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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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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-9A2F-B Version Permalink: https://hdl.handle.net/11858/00-001M-0000-001A-3396-3

Genre: Journal Article

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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: Date issued: 2002-01-01

Publication Status: Issued

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Rev. Type: Peer

Identifiers: eDoc: 20411
DOI: 10.1063/1.1417505
ISI: 000172784700013

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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