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Covalency, Spin Densities, and Neutron Magnetic Scattering

 

作者: D. E. Ellis,   A. J. Freeman,  

 

期刊: Journal of Applied Physics  (AIP Available online 1970)
卷期: Volume 41, issue 3  

页码: 937-938

 

ISSN:0021-8979

 

年代: 1970

 

DOI:10.1063/1.1659032

 

出版商: AIP

 

数据来源: AIP

 

摘要:

Effects of covalent spin densities on the neutron magnetic scattering are described using results of UHF‐MO‐SCF calculations for the (MnF6)4−cluster and for a model three‐atom system (Sc2+&sngbnd;F−&sngbnd;Sc2+) 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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