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Volumn 45, Issue 20, 2006, Pages 8297-8307

Influence of Hartree-Fock exchange on the calculated Mössbauer isomer shifts and quadrupole splittings in ferrocene derivatives using density functional theory

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EID: 33750363417     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic061176q     Document Type: Article
Times cited : (75)

References (85)
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    • Goldanskii, V. I., Herber, R. H., Eds.; Academic Press, Inc.: New York
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    • Fluck, E.1
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    • 2〉 is the mean square amplitude of vibration of the Mössbauer nucleus. The average vibrational amplitude at the Mössbauer nuclei is, strickly speaking, individual and varies significantly (when variable-temperature data are available) for every iron-containing compound discussed in this paper. Taking this fact into consideration, we prefer not to do any 'average' isomer shift adjastments proposed by Noodleman et al. (Inorg. Chem. 2003, 42, 5244-5251) for higher-temperature data in Tables 2-4 because such adjastments lead to the same error amplitude as use of the higher-temperature data.
    • (2003) Inorg. Chem. , vol.42 , pp. 5244-5251
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    • ref 44
    • rel (Supporting Information Table 1).
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