An accurate barrier for the hydrogen exchange reaction from valence bond theory: Is this theory coming of age?

Chemistry - A European Journal

Volumn 9, Issue 18, 2003, Pages 4540-4547

  Song, Lingchun ^a   Wu, Wei ^a   Hiberty, Philippe C ^b   Danovich, David ^c   Shaik, Sason ^c  

^a XIAMEN UNIVERSITY   (China)

^b UNIVERSITÉ PARIS SUD   (France)

^c HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

Ab initio calculations; Reaction barrier; Transition states; Valence bond theory

Indexed keywords

CHEMICAL BONDS; CHEMICAL REACTIONS; QUANTUM THEORY;

HYDROGEN EXCHANGE REACTIONS;

HYDROGEN;

HYDROGEN;

AB INITIO CALCULATION; ACCURACY; ARTICLE; CALCULATION; QUANTUM CHEMISTRY; QUANTUM MECHANICS; THEORY;

EID: 0141757138     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200305093     Document Type: Article

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