Theoretical study on electronic and spin structures of [Fe 2S2]2+,+ cluster: Reference interaction site model self-consistent field (RISM-SCF) and multireference second-order Møller-Plesset perturbation theory (MRMP) approach

Journal of Physical Chemistry A

Volumn 109, Issue 43, 2005, Pages 9867-9874

  Higashi, Masahiro ^a   Kato, Shigeki ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; IRON COMPOUNDS; MATHEMATICAL MODELS; OXIDATION; PERTURBATION TECHNIQUES; REDUCTION; SOLVENTS;

COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD (CASSCF); REDOX POTENTIALS; REFERENCE INTERACTION SITE MODEL (RISM); SPIN STRUCTURE;

ELECTRONIC STRUCTURE;

IRON; SOLVENT; SULFUR;

ARTICLE; CHEMISTRY; THEORETICAL MODEL;

IRON; MODELS, THEORETICAL; SOLVENTS; SULFUR;

EID: 27744563072     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0581429     Document Type: Article

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