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  The harmonic force fields of dimethyl zinc, cadmium and mercury: a joint theoretical and experimental study

Kippels, C., Thiel, W., McKean, D. C., & Coats, A. M. (1992). The harmonic force fields of dimethyl zinc, cadmium and mercury: a joint theoretical and experimental study. Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 48(8), 1067-1082. doi:10.1016/0584-8539(92)80116-E.

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 Creators:
Kippels, C.1, Author
Thiel, Walter1, Author           
McKean, D. C.2, Author
Coats, A. M.2, Author
Affiliations:
1Theoretische Chemie, Universität Wuppertal, D-5600 Wuppertal 1, Germany, ou_persistent22              
2Department of Chemistry, University of Aberdeen, Aberdeen AB9 2UE, U.K., ou_persistent22              

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 Abstract: The harmonic force fields of the title compounds have been calculated at the ab initio SCF level using effective core potentials and polarized double-zeta basis sets. After scaling, the theoretical wavenumbers are in good agreement with experiment both for the parent compounds and the perdeuterated isotopomers, and the 12C→ 13C shifts are well reproduced. Constraining all but three off-diagonal force constants to their ab initio values in a least squares refinement, semi-empirical harmonic force fields have been derived which account well for all available experimental data. The CH stretching motions are analyzed in terms of an harmonic local mode approach.

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Language(s): eng - English
 Dates: 1992-01-131992-01-292001-11-271992-08
 Publication Status: Issued
 Pages: 16
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/0584-8539(92)80116-E
 Degree: -

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Title: Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy
  Other : Spectrochim. Acta, Part A
  Other : Spectrochim. Acta Part A
Source Genre: Journal
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Publ. Info: Kidlington, Oxford, U.K. : Elsevier
Pages: - Volume / Issue: 48 (8) Sequence Number: - Start / End Page: 1067 - 1082 Identifier: ISSN: 1386-1425
CoNE: https://pure.mpg.de/cone/journals/resource/954926979061