Spin-inversion mechanisms in O 2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations
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Spin-inversion mechanisms in O 2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations

Saito K;Watabe Y;Miyazaki T;Takayanagi T;Hasegawa JY;;
journal of computational chemistry 2020 pp. -
381
k2020journalspin-inversion

Abstract

Spin-inversion dynamics in O2 binding to a model heme complex, which consisted of Fe(II)-porphyrin and imidazole, were studied using nonadiabatic wave packet dynamics calculations. We considered three active nuclear degrees of freedom in the dynamics, including the motions along the Fe-O …

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National Center for Biotechnology Information NCBI NLM MEDLINE pubmed abstract nih national institutes of health national library of medicine pmid:32841410 doi:10.1002/jcc.26409 Kohei Saito Yuya Watabe Jun-Ya Hasegawa

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