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Pseudopotential Calculations for Methyl Compounds of Zinc and Magnesium
Please always quote using this URN: urn:nbn:de:bvb:20-opus-46194
- Pseudopotentials and valence basis sets to be used in calculations for organometallic compounds of zinc and magnesium have been tested in calculations for the M(CH\(_3\))\(_n\) (M = Zn, Mg; n = 1,2) molecules. Valence correlation effects are treated at the SDCI and CEPA levels. The capability of a polarization potential on zinc to account for the valence shell contracting effect of core valence correlation is studied. Properties considered are geometries, force constants, Mulliken populations, ionization potentials, atomization, and bindingPseudopotentials and valence basis sets to be used in calculations for organometallic compounds of zinc and magnesium have been tested in calculations for the M(CH\(_3\))\(_n\) (M = Zn, Mg; n = 1,2) molecules. Valence correlation effects are treated at the SDCI and CEPA levels. The capability of a polarization potential on zinc to account for the valence shell contracting effect of core valence correlation is studied. Properties considered are geometries, force constants, Mulliken populations, ionization potentials, atomization, and binding energies. Differences in bonding between the two dimethyl compounds are discussed.…
Author: | Martin Kaupp, H. Stoll, H. Preuss |
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URN: | urn:nbn:de:bvb:20-opus-46194 |
Document Type: | Journal article |
Faculties: | Fakultät für Chemie und Pharmazie / Institut für Anorganische Chemie |
Language: | English |
Year of Completion: | 1990 |
Source: | Journal of computational chemistry (1990) 11, 9, 1029-1037 |
Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
GND Keyword: | Zink; Magnesium |
Release Date: | 2010/05/27 |