Density functional studies of the reactions of lanthanide monocations with fluoromethane: C-F bond activation and electron-transfer reactivity

Journal of Physical Chemistry A

Volumn 106, Issue 16, 2002, Pages 4153-4157

  Zhang, Dongju ^a   Liu, Chengbu ^a   Bi, Siwei ^a  

^a SHANDONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ABSTRACTION MECHANISM; ELECTRON TRANSFER REACTIVITY; FLUOREOMETHANE; GENERALIZED GRADIENT APPROXIMATION; KOHN-SHAM EQUATION; LANTHANIDE MONOCATIONS; THERMOCHEMISTRY; ZERO-OINT VIBRATIONAL ENERGY;

ACTIVATION ENERGY; APPROXIMATION THEORY; CHEMICAL BONDS; COMPUTATIONAL METHODS; ELECTRON TRANSPORT PROPERTIES; METHANE; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

LANTHANUM COMPOUNDS;

EID: 0037172192     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp015557v     Document Type: Article

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