Density Functional Theory Calculations on Mössbauer Parameters of Nonheme Iron Nitrosyls
نویسندگان
چکیده
منابع مشابه
On Predicting Mössbauer Parameters of Iron-Containing Molecules with Density-Functional Theory
The performance of six frequently used density functional theory (DFT) methods (RPBE, OLYP, TPSS, B3LYP, B3LYP*, and TPSSh) in the prediction of Mössbauer isomer shifts(δ) and quadrupole splittings (ΔEQ) is studied for an extended and diverse set of Fe complexes. In addition to the influence of the applied density functional and the type of the basis set, the effect of the environment of the mo...
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ژورنال
عنوان ژورنال: Inorganic Chemistry
سال: 2009
ISSN: 0020-1669,1520-510X
DOI: 10.1021/ic9008784