Covalency, spin densities, and neutron magnetic scattering

D. E. Ellis; A. J. Freeman

doi:10.1063/1.1659032

Covalency, spin densities, and neutron magnetic scattering

D. E. Ellis^*, A. J. Freeman

^*Corresponding author for this work

Physics and Astronomy

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

2 Scopus citations

Abstract

Effects of covalent spin densities on the neutron magnetic scattering are described using results of UHF-MO-SCF calculations for the (MnF ₆)^4- cluster and for a model three-atom system (Sc ²⁺Single Bond signF^-Single Bond signSc²⁺) in a linear configuration. Full variational freedom was given to all the electrons and all multicenter integrals were included. From the computed spin densities magnetic form factors were calculated including nonspherical terms and core polarization effects. Both ferromagnetic and antiferromagnetic states of the three-atom system were studied in order to investigate possible differences in covalent behavior and the contribution of covalency to measurements of zero-point spin deviation.

Original language	English (US)
Pages (from-to)	937-938
Number of pages	2
Journal	Journal of Applied Physics
Volume	41
Issue number	3
DOIs	https://doi.org/10.1063/1.1659032
State	Published - 1970

ASJC Scopus subject areas

Physics and Astronomy(all)

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10.1063/1.1659032

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title = "Covalency, spin densities, and neutron magnetic scattering",

abstract = "Effects of covalent spin densities on the neutron magnetic scattering are described using results of UHF-MO-SCF calculations for the (MnF 6)4- cluster and for a model three-atom system (Sc 2+Single Bond signF-Single Bond signSc2+) in a linear configuration. Full variational freedom was given to all the electrons and all multicenter integrals were included. From the computed spin densities magnetic form factors were calculated including nonspherical terms and core polarization effects. Both ferromagnetic and antiferromagnetic states of the three-atom system were studied in order to investigate possible differences in covalent behavior and the contribution of covalency to measurements of zero-point spin deviation.",

author = "Ellis, {D. E.} and Freeman, {A. J.}",

year = "1970",

doi = "10.1063/1.1659032",

language = "English (US)",

volume = "41",

pages = "937--938",

journal = "Journal of Applied Physics",

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T1 - Covalency, spin densities, and neutron magnetic scattering

AU - Ellis, D. E.

AU - Freeman, A. J.

PY - 1970

Y1 - 1970

N2 - Effects of covalent spin densities on the neutron magnetic scattering are described using results of UHF-MO-SCF calculations for the (MnF 6)4- cluster and for a model three-atom system (Sc 2+Single Bond signF-Single Bond signSc2+) in a linear configuration. Full variational freedom was given to all the electrons and all multicenter integrals were included. From the computed spin densities magnetic form factors were calculated including nonspherical terms and core polarization effects. Both ferromagnetic and antiferromagnetic states of the three-atom system were studied in order to investigate possible differences in covalent behavior and the contribution of covalency to measurements of zero-point spin deviation.

AB - Effects of covalent spin densities on the neutron magnetic scattering are described using results of UHF-MO-SCF calculations for the (MnF 6)4- cluster and for a model three-atom system (Sc 2+Single Bond signF-Single Bond signSc2+) in a linear configuration. Full variational freedom was given to all the electrons and all multicenter integrals were included. From the computed spin densities magnetic form factors were calculated including nonspherical terms and core polarization effects. Both ferromagnetic and antiferromagnetic states of the three-atom system were studied in order to investigate possible differences in covalent behavior and the contribution of covalency to measurements of zero-point spin deviation.

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DO - 10.1063/1.1659032

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JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 3

ER -

Covalency, spin densities, and neutron magnetic scattering

Abstract

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