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Role of population analysis in LCAO-MO theory of transition-metal clusters

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Czechoslovak Journal of Physics B Aims and scope

Abstract

One-electron energy levels of NiF 4−6 cluster, effective charges qNi and qF, parameters 10Dq,λ crys ,ɛ,f s ,f σ andf π were calculated using four alternative models of population analysis. The influence of the size of basis set was also investigated. Based on comparison of results it was shown that all evaluated quantities are dependent on the manner of division of overlap charge made up by virtual 4s and 4p nickel orbitals. To remove this discrepancy it was suggested to assign the whole 4s and 4p population to ligands. In this case all calculated parameters are nearly independent of a model of population analysis and the size of basis set and their values correspond better to experimental data.

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Authors and Affiliations

  1. Institute of Physics, Czechosl. Acad. Sci., Prague, Na Slovance 2, 180 40, Praha 8, Czechoslovakia

    J. Málek & B. Hejda

  2. Department of Quantum Chemistry, Leningrad State University, Universitetskaja naber. 79, V-164, Leningrad, USSR

    R. A. Evarestov & A. N. Ermoshkin

  3. Institute of Solid State Physics, Czechosl. Acad. Sci., Prague, Cukrovarnická 10, 162 53, Praha 6, Czechoslovakia

    K. Polák

Authors
  1. J. Málek
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  2. R. A. Evarestov
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  3. A. N. Ermoshkin
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  4. B. Hejda
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  5. K. Polák
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Málek, J., Evarestov, R.A., Ermoshkin, A.N. et al. Role of population analysis in LCAO-MO theory of transition-metal clusters. Czech J Phys 25, 1201–1207 (1975). https://doi.org/10.1007/BF01587343

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  • DOI: https://doi.org/10.1007/BF01587343

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