Comparison of the accurate kohn-sham solution with the generalized gradient approximations (GGAs) for the SN2 reaction F- + CH3F → FCH3 + F-: A qualitative rule to predict success or failure of GGAs

Journal of Physical Chemistry A

Volumn 104, Issue 37, 2000, Pages 8558-8565

  Gritsenko, O V ^a   Ensing, B ^a   Schipper, P R T ^a   Baerends, E J ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; ELECTRONS; PROBABILITY DENSITY FUNCTION;

BIMOLECULAR NUCLEOPHILES SUBSTITUTION REACTIONS; COULOMB CORRELATION; GENERALIZED GRADIENT APPROXIMATION; MULTIFERENCE CONFIGURATION INTERACTION;

SUBSTITUTION REACTIONS;

EID: 0034269273     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001061m     Document Type: Article

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