Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII

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

    Research output: Contribution to journalArticlepeer-review

    7 Citations (Scopus)

    Abstract

    Relative stability between manganese hydroxide (H2O)2(OH)4Mn(IV)–OH (1) and manganese oxo (H2O)3(OH)3Mn(IV)[dbnd]O (2) species were investigated by coupled cluster (CC) SD and SD(T), DMRG CASCI, CASSCF, CASPT2 and CASDFT methods. The DMRG CASCI and DMRG CASSCF based on thirteen active orbitals and thirteen active electrons {13, 13} CAS space indicted the greater stability of 2 than 1. On the other hand, the relative stability between 1 and 2 was reversed by UCC SD, DLPNO-UCC SD, CASPT2 and CAS-DFT, indicating an important role of dynamical electron correlation corrections. Implications of present results are discussed to elucidate scope and applicability of hybrid DFT (HDFT) methods for 1 and 2.

    Original languageEnglish
    Pages (from-to)85-91
    Number of pages7
    JournalChemical Physics Letters
    Volume705
    DOIs
    Publication statusPublished - Aug 2018

    Keywords

    • CAS-DFT method
    • CaMnO cluster
    • DMRG method
    • LPNO-CC method
    • OEC of PSII
    • Reaction mechanism
    • Water oxidation

    ASJC Scopus subject areas

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

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