Calibration of 57Fe Mössbauer constants by first principles

文献情報

出版日 2016-03-22

DOI 10.1039/C5CP07882B

インパクトファクター 3.676

著者

Silvia Casassa, Anna Maria Ferrari

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要旨

Electron density and eigenvalues of the 3 × 3 matrix of the electric field gradients at the 57Fe nuclei positions have been evaluated with the periodic ab initio CRYSTAL code for a wide range of crystalline compounds, adopting different computational approaches (Hartree–Fock, gradient corrected and hybrids functionals). The robust calibration procedure, involving experimental isomer shifts and quadrupolar splittings, yields reliable Mössbauer parameters, i.e. the isomer shift constant (α) and the nuclear quadrupolar moment (Q). Dependence of the results on the Hamiltonian is explored and well suited localized basis sets for periodic calculations are provided.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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