Electronic and spin structures of CaMn4Ox clusters in the S0 state of the oxygen evolving complex of photosystem II. Domain-based local pair natural orbital (DLPNO) coupled-cluster (CC) calculations using optimized geometries and natural orbitals (UNO) by hybrid density functional theory (HDFT) calculations-Reference-Cited by-同舟云学术

Electronic and spin structures of CaMn4Ox clusters in the S0 state of the oxygen evolving complex of photosystem II. Domain-based local pair natural orbital (DLPNO) coupled-cluster (CC) calculations using optimized geometries and natural orbitals (UNO) by hybrid density functional theory (HDFT) calculations

Published:2020 Issue:46 Volume:22 Page:27191-27205
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Miyagawa K.¹²³,Yamanaka S.⁴⁵³,Isobe H.⁶⁷³,Shoji M.⁸⁹³^ORCID,Kawakami T.⁴⁵³¹⁰¹¹,Taniguchi M.¹²³^ORCID,Okumura M.⁴⁵³,Yamaguchi K.¹²³¹⁰¹¹^ORCID

Affiliation:

1. Institute for Scientific and Industrial Research, Osaka University

2. Ibaraki

3. Japan

4. Graduate School of Science, Osaka University

5. Toyonaka

6. Research Institute for Interdisciplinary Science, Okayama University

7. Okayama 700-8530

8. Center of Computational Sciences, Tsukuba University

9. Tsukuba

10. RIKEN Center for Computational Science

11. Kobe

Abstract

Domain-based local pair natural orbital coupled cluster single and double with triple perturbation correction methods were performed to elucidate the stabilities of 10 intermediate structures of the CaMn₄O_x cluster of the oxygen evolving complex of photosystem II.

Funder

Ministry of Education, Culture, Sports, Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP04762G

Reference97 articles.

1. COOPERATION OF CHARGES IN PHOTOSYNTHETIC O2EVOLUTION–I. A LINEAR FOUR STEP MECHANISM

2. Cinétiques des réactions liées a l'émission d'oxygène photosynthétique

3. The S0 state of photosystem II induced by hydroxylamine: differences between the structure of the manganese complex in the S0 and S1 states determined by x-ray absorption spectroscopy