An ab-initio MO study on metal oxide catalytic surfaces

Journal of Molecular Structure: THEOCHEM

Volumn 461-462, Issue , 1999, Pages 391-398

  Bauer, C ^a,c   Koyasu, Y ^a   Nakamura, S ^a   Kitao, O ^b  

^a MITSUBISHI CHEMICAL CORPORATION   (Japan)

^b NATL INST OF MAT AND CHEM RES   (Japan)

^c Massachusetts Institute of Technology   (United States)

Author keywords

Ab initio Hartree Fock calculations; Bond activation; Catalysts; Metal oxide clusters; Neighboring effect

Indexed keywords

METAL OXIDE;

ARTICLE; CATALYSIS; CHEMICAL BOND; CHEMICAL STRUCTURE; MOLECULAR INTERACTION; MOLECULAR MODEL; SURFACE PROPERTY;

EID: 0033515404     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00430-8     Document Type: Article

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