Electron density and eigenvalues of the 3 × 3 matrix of the electric field gradients at the (57)Fe 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.

Calibration of (57)Fe Mössbauer constants by first principles

CASASSA, Silvia Maria;FERRARI, Anna Maria
2016

Abstract

Electron density and eigenvalues of the 3 × 3 matrix of the electric field gradients at the (57)Fe 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.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
18
15
10201
10206
Mossbauer, ab intio, Hybrid methods
Casassa, Silvia Maria; Ferrari, Anna Maria
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2318/1560310
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