Domain-based local pair natural orbital CCSD(T) calculations of fourteen different S2 intermediates for water oxidation in the Kok cycle of OEC of PSII. Re-visit to one LS-two HS model for the S2 state

K. Miyagawa, H. Isobe, T. Kawakami, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi

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    Abstract

    Domain-based local pair natural orbital (DLPNO) coupled cluster single and double (CCSD) with triple perturbation (T) correction methods were applied for fourteen different S2 structures of the CaMn4O5 cluster in oxygen evolving complex (OEC) of photosystem II (PSII). The DLPNO-CCSD(T0) calculations elucidated that the right (R)-opened S2aYZ structure (a = O2− at the O(5) site, Y = W2 and Z = W1) with the low spin (LS) (S = 1/2, g = 2) state and two left (L)-opened S2aYZ structures with the high spin (HS) (S = 5/2, g = 4; g > 4) state were nearly degenerated in energy, supporting previous one LS-two HS model for the S2 state in compatible with recent EXAFS and EPR results.

    Original languageEnglish
    Article number136731
    JournalChemical Physics Letters
    Volume734
    DOIs
    Publication statusPublished - Nov 2019

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

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