TY - JOUR
T1 - 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
AU - Miyagawa, K.
AU - Isobe, H.
AU - Kawakami, T.
AU - Shoji, M.
AU - Yamanaka, S.
AU - Okumura, M.
AU - Nakajima, T.
AU - Yamaguchi, K.
N1 - Funding Information:
This work has been supported by MEXT KAKENHI Grant Nos. JP18H05167, JP17H06434 (HI, KY) and FOCUS Establishing Supercomputing Center of Excellence. Numerical calculations were carried out under the supports of Research Center for Computational Science, Okazaki, Japan.
Funding Information:
This work has been supported by MEXT KAKENHI Grant Nos. JP18H05167 , JP17H06434 (HI, KY) and FOCUS Establishing Supercomputing Center of Excellence . Numerical calculations were carried out under the supports of Research Center for Computational Science, Okazaki, Japan.
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/11
Y1 - 2019/11
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2019.136731
DO - 10.1016/j.cplett.2019.136731
M3 - Article
AN - SCOPUS:85072168422
SN - 0009-2614
VL - 734
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 136731
ER -