Extended Hartree-Fock (EHF) theory of chemical reactions VI: Hybrid DFT and post-Hartree-Fock approaches for concerted and non-concerted transitions structures of the Diels-Alder reaction

Molecular Physics

Volumn 100, Issue 6, 2002, Pages 717-727

  Isobe, H ^a   Takano, Y ^a   Kitagawa, Y ^a   Kawakami, T ^a   Yamanaka, S ^a   Yamaguchi, K ^a   Houk, K N ^b  

^a OSAKA UNIVERSITY   (Japan)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BUTADIENE; CHEMICAL ACTIVATION; DISCRETE FOURIER TRANSFORMS; ELECTRONS; ENTROPY; ETHYLENE; PROBABILITY DENSITY FUNCTION;

TRANSITION STRUCTURES;

MOLECULAR PHYSICS;

EID: 0037139847     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970110092375     Document Type: Article

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