Labile electronic and spin states of the CaMn4O5 cluster in the PSII system refined to the 1.9 X-ray resolution. UB3LYP computational results

Chemical Physics Letters

Volumn 506, Issue 1-3, 2011, Pages 98-103

  Kanda, Keita ^a   Yamanaka, Shusuke ^a   Saito, Tohru ^a   Umena, Yasufumi ^a   Kawakami, Keisuke ^b   Shen, Jian Ren ^c   Kamiya, Nobuo ^b   Okumura, Mitsutaka ^a   Nakamura, Haruki ^a   Yamaguchi, Kizashi ^d  

^a OSAKA UNIVERSITY   (Japan)

^b Osaka Prefecture University   (Japan)

^c OKAYAMA UNIVERSITY   (Japan)

^d TOYOTA PHYSICAL AND CHEMICAL RESEARCH INSTITUTE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL RESULTS; ENERGY DIAGRAM; ENERGY LEVEL; EXCHANGE INTEGRALS; HEISENBERG MODELS; MANGANESE IONS; SPIN STATE; SPIN STRUCTURES; THEORETICAL INVESTIGATIONS; X-RAY STRUCTURE;

ELECTRONIC STATES; MANGANESE; OXYGEN; REFINING;

X RAYS;

EID: 79953213623     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.02.030     Document Type: Article

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