Spin state transition in the active center of the hemoglobin molecule: DFT + DMFT study

D. Novoselov, Dm M. Korotin, V. I. Anisimov

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

An ab initio study of electronic and spin configurations of the iron ion in the active center of the human hemoglobin molecule is presented. With a combination of the Density Functional Theory (DFT) method and the Dynamical Mean Field Theory (DMFT) approach, the spin state transition description in the iron ion during the oxidation process is significantly improved in comparison with previous attempts. It was found that the origin of the iron ion local moment behavior both for the high-spin and for the low-spin states in the hemoglobin molecule is caused by the presence of a mixture of several atomic states with comparable statistical probability.

Original languageEnglish
Pages (from-to)658-662
Number of pages5
JournalJETP Letters
Volume103
Issue number10
DOIs
Publication statusPublished - 1 May 2016
Externally publishedYes

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