Extensive Reference Set and Refined Computational Protocol for Calculations of 57Fe Mössbauer Parameters

Golokesh Santra; Frank Neese; Dimitrios A. Pantazis

doi:10.1039/d4cp00431k

Extensive Reference Set and Refined Computational Protocol for Calculations of 57Fe Mössbauer Parameters

Physical Chemistry Chemical Physics 26(35): 23322-23334

Article 2024 English

Abstract

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A refined protocol for scalar relativistic quantum chemical calculations of Mössbauer spectroscopic parameters is developed on the basis of a new and chemically complete reference set of iron compounds.

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