Electronic structure of FeCl4 anions in thé Hartree-Fock-Slater model

D. E. Ellis; F. W. Averill

doi:10.1063/1.1681455

Electronic structure of FeCl₄ anions in thé Hartree-Fock-Slater model

D. E. Ellis^*, F. W. Averill

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

Optical spectra, charge densities, and Mössbauer isomer shift (IS) and quadrupole splitting (QS) parameters are obtained for FeCl₄ anions, in the Hartree-Fock-Slater model. These data are compared with experiment, and possibilities of the simple self-consistent-field multiple-scattering approach used are assessed. The relative importance of metal p-d mixing and covalency effects in reducing the effective < r ³ > values is shown. Conventional overlap distortion estimates of IS and QS parameters are found to be unreliable.

Original language	English (US)
Pages (from-to)	2865-2877
Number of pages	13
Journal	The Journal of Chemical Physics
Volume	60
Issue number	7
DOIs	https://doi.org/10.1063/1.1681455
State	Published - Jan 1 1974

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Physics and Astronomy(all)
Physical and Theoretical Chemistry

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abstract = "Optical spectra, charge densities, and M{\"o}ssbauer isomer shift (IS) and quadrupole splitting (QS) parameters are obtained for FeCl4 anions, in the Hartree-Fock-Slater model. These data are compared with experiment, and possibilities of the simple self-consistent-field multiple-scattering approach used are assessed. The relative importance of metal p-d mixing and covalency effects in reducing the effective < r 3 > values is shown. Conventional overlap distortion estimates of IS and QS parameters are found to be unreliable.",

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AU - Averill, F. W.

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N2 - Optical spectra, charge densities, and Mössbauer isomer shift (IS) and quadrupole splitting (QS) parameters are obtained for FeCl4 anions, in the Hartree-Fock-Slater model. These data are compared with experiment, and possibilities of the simple self-consistent-field multiple-scattering approach used are assessed. The relative importance of metal p-d mixing and covalency effects in reducing the effective < r 3 > values is shown. Conventional overlap distortion estimates of IS and QS parameters are found to be unreliable.

AB - Optical spectra, charge densities, and Mössbauer isomer shift (IS) and quadrupole splitting (QS) parameters are obtained for FeCl4 anions, in the Hartree-Fock-Slater model. These data are compared with experiment, and possibilities of the simple self-consistent-field multiple-scattering approach used are assessed. The relative importance of metal p-d mixing and covalency effects in reducing the effective < r 3 > values is shown. Conventional overlap distortion estimates of IS and QS parameters are found to be unreliable.

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Electronic structure of FeCl₄ anions in thé Hartree-Fock-Slater model

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