DLPNO-CCSD(T0) calculations coupled with the exact diagonalization of spin Hamiltonian matrix elucidated two right (R)-opened hydroxide (OH–)-inserted structures with the intermediate spin (IS) (S = 3), left (L)-opened OH– and water-inserted structures with IS (S = 3) and left (L)-opened oxo-inserted structures with the high spin (HS) (S = 6) state. Multiple intermediates in the S3 state revealed by DLPNO-CCSD(T0) are compatible with the EPR and XFEL results for the S3 state of photosystem II.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry