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  Theoretical Studies of Organometallic Compounds. II. All Electron and Pseudopotential Calculations of M(CH3)nCl4-n (M = C, Si, Ge, Sn, Pb; n = 0-4).

Jonas, V., Frenking, G., & Reetz, M. T. (1992). Theoretical Studies of Organometallic Compounds. II. All Electron and Pseudopotential Calculations of M(CH3)nCl4-n (M = C, Si, Ge, Sn, Pb; n = 0-4). Journal of Computational Chemistry, 13(8), 935-943. doi:10.1002/jcc.540130803.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0023-CA35-7 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0023-CA36-5
Genre: Journal Article

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 Creators:
Jonas, Volker1, Author
Frenking, Gernot1, Author
Reetz, Manfred T.2, Author           
Affiliations:
1Fachbereich Chemie, Universität Marburg, Hans-Meerwein-Strasse, D-3550 Marburg, ou_persistent22              
2Research Department Reetz, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445588              

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 Abstract: The performance of effective core potentials (ECP) for the main group elements of group IV has been studied by calculating the geometries and reaction energies of isodesmic reactions for the molecules M(CH3)nCl4 − n (M = C, Si, Ge, Sn, Pb; n = 0–4) at the Hartree–Fock level of theory. The results are compared with data from all electron calculations and experimental results as far as available. The all electron calculations were performed with a 3-21G(d) and a 6-31G(d) basis set for Si, a (43321/4321/41) basis set for Ge, and a (433321/43321/431) basis set for Sn. For the ECP calculations the potentials developed by Hay and Wadt with a configuration (n)sa(n)pb and the valence basis set (21/21), extended by a set of d functions, are employed

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 Dates: 2004-09-071992-10
 Publication Status: Issued
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/jcc.540130803
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Title: Journal of Computational Chemistry
  Abbreviation : J. Comput. Chem.
Source Genre: Journal
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Pages: - Volume / Issue: 13 (8) Sequence Number: - Start / End Page: 935 - 943 Identifier: ISSN: 0192-8651
CoNE: https://pure.mpg.de/cone/journals/resource/954925489848