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, Hiroshi Isobe, M. Shoji, S. Yamanaka, M. Katouda, T. Nakajima, K. Nakatani, M. Okumura, K. Yamaguchi

Research output: Contribution to journalArticle

4 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 1 2018

Fingerprint

Electron correlations
Manganese
hydroxides
manganese
Discrete Fourier transforms
Oxidation
oxidation
Water
water
electrons
orbitals
Electrons
hydroxide ion

Keywords

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

ASJC Scopus subject areas

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

Cite this

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

In: Chemical Physics Letters, Vol. 705, 01.08.2018, p. 85-91.

Research output: Contribution to journalArticle

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AU - Kawakami, T.

AU - Miyagawa, K.

AU - Isobe, Hiroshi

AU - Shoji, M.

AU - Yamanaka, S.

AU - Katouda, M.

AU - Nakajima, T.

AU - Nakatani, K.

AU - Okumura, M.

AU - Yamaguchi, K.

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N2 - 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.

AB - 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.

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