Abstract
The oxygen-evolving complex (OEC) of photosystem II is the only natural system that can form O2 from water and sunlight and it consists of a Mn4Ca cluster. In a series of publications, Siegbahn has developed a model of the OEC with the quantum mechanical (QM) cluster approach that is compatible with available crystal structures, able to form O2 with a reasonable energetic barrier, and has a significantly lower energy than alternative models. In this investigation, we present a method to restrain a QM geometry optimization toward experimental polarized extended X-ray absorption fine structure (EXAFS) data. With this method, we show that the cluster model is compatible with the EXAFS data and we obtain a refined cluster model that is an optimum compromise between QM and polarized EXAFS data. (C) 2012 Wiley Periodicals, Inc.
| Original language | English |
|---|---|
| Pages (from-to) | 474-478 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 113 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 2013 |
Bibliographical note
The information about affiliations in this record was updated in December 2015.The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
Subject classification (UKÄ)
- Theoretical Chemistry
Free keywords
- density functional calculations
- photosynthesis
- oxygen-evolving
- complex
- manganese
- EXAFS spectroscopy