Theoretical study on the electronic structure and properties of synthetic MoFe3S3 compounds

International Journal of Quantum Chemistry

Volumn 85, Issue 4-5, 2001, Pages 469-474

  Stavrev, K K ^a   Urahata, S ^a   Herz, T ^b   Han, J ^a   Coucouvanis, D ^b  

^a UNIVERSITY OF FLORIDA   (United States)

^b UNIVERSITY OF MICHIGAN   (United States)

Author keywords

FeMo cofactor; Metal sulfur bonds; Triplet and singlet ground states; ZINDO program

Indexed keywords

ANTIFERROMAGNETISM; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GROUND STATE; NUMERICAL METHODS; OXIDATION;

ANTIFERROMAGNETIC COUPLING; ELECTRON DELOCALIZATION; ISOMER SHIFTS;

MOLYBDENUM COMPOUNDS;

EID: 0035890628     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.1538     Document Type: Conference Paper

References (21)

1. ZINDO, a semiempirical quantum-chemistry program package