Noncollinear spins provide a self-consistent treatment of the low-spin state of a biomimetic oxomanganese synthetic trimer inspired by the oxygen evolving complex of photosystem II

Sijie Luo, Ivan Rivalta, Victor Batista, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

We employ noncollinear density functional theory to show that the low-spin state of Mn3 in a model of the oxygen-evolving complex of photosystem II avoids frustrated spin coupling by adopting a noncollinear arrangement of spins, thereby lowering the energy by 7 kcal/mol. The high-spin state also has noncollinear spins. The optimum self-consistent field solutions for this multinuclear oxomanganese complex correspond to states that cannot be described by the unrestricted Slater determinants used in Kohn-Sham collinear density functional methods. This kind of spin coupling can be important in many open-shell systems, and the conventional collinear spin interpretation of chemical bonding in such systems should be viewed with caution.

Original languageEnglish (US)
Pages (from-to)2629-2633
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume2
Issue number20
DOIs
StatePublished - Oct 20 2011

Fingerprint Dive into the research topics of 'Noncollinear spins provide a self-consistent treatment of the low-spin state of a biomimetic oxomanganese synthetic trimer inspired by the oxygen evolving complex of photosystem II'. Together they form a unique fingerprint.

Cite this