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Accurate (57)Fe Mössbauer Parameters from General Gaussian Basis Sets
[Image: see text] The prediction of isomer shifts in (57)Fe Mossbauer spectra is typically achieved by building calibration lines using the values of the density at the nuclear position. Using Slater-type orbital basis or large and specific Gaussian-type orbital basis has been thus far mandatory to...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8675134/ https://www.ncbi.nlm.nih.gov/pubmed/34806886 http://dx.doi.org/10.1021/acs.jctc.1c00722 |