Mn2+-, Fe2+-, Co2+-, Ni2+-, Cu2+-, and Zn2+-binding chalcogen-chalcogen bridges: A compared MP2 and B3LYP study

Journal of Physical Chemistry A

Volumn 113, Issue 27, 2009, Pages 7878-7887

  Jeanvoine, Yannick ^a   Spezia, Riccardo ^a  

^a UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC BASIS SET; B3LYP STUDY; CCSD; CCSD CALCULATIONS; CHALCOGEN; COMPARATIVE ANALYSIS; ENERGETIC PROPERTIES; FIRST ROW TRANSITION METALS; FUNCTIONALS; MINIMAL MODEL; REFERENCE DATA;

BINDING SITES; CARBON NANOTUBES; COMPLEXATION; MANGANESE; MANGANESE COMPOUNDS; NUCLEAR ENERGY; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; ZINC;

BINDING ENERGY;

CHALCOGEN; COBALT; COPPER; HEAVY METAL; IRON; MANGANESE; NICKEL; ZINC;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; CONFORMATION; ELECTRON; QUANTUM THEORY; THERMODYNAMICS;

CHALCOGENS; COBALT; COPPER; ELECTRONS; IRON; MANGANESE; METALS, HEAVY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NICKEL; QUANTUM THEORY; THERMODYNAMICS; ZINC;

EID: 67649834115     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp811460f     Document Type: Article

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