The ab initio and experimental study of the spectroscopic and magnetic properties of Ho(III)-EDTA - Open Research Data - Bridge of Knowledge

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The ab initio and experimental study of the spectroscopic and magnetic properties of Ho(III)-EDTA

Description

In this dataset, the ab initio calculations of the electronic structure and the magnetic properties are discussed in the context of the experimental data for the Ho–EDTA complex. In the calculations different models of the cluster have been applied to examine the influence of various parts of the environment of the Ho(III)-EDTA complex on its properties. In particular, the calculations support the expectation that the presence of the water molecules in the first coordination sphere has considerable impact on the oscillator strengths of the electronic transitions and the magnetic susceptibility of the material under study. We have reconsidered the effect of the dynamical electron correlation on the magnetic susceptibility.

Dataset file

10. The ab initio and experimental study of the spectroscopic and magnetic properties of Ho(III)-EDTA.rar
459.4 MB, S3 ETag cee98d12c0d4472babce9242d694dd12-1, downloads: 44
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File details

License:
Creative Commons: by 4.0 open in new tab
CC BY
Attribution

Details

Year of publication:
2022
Verification date:
2024-01-24
Dataset language:
English
Fields of science:
  • physical sciences (Natural sciences)
DOI:
DOI ID 10.34808/pkbz-2v37 open in new tab
Verified by:
No verification

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