Model parametric Hamiltonians and bonding theoretical tools in simulation of catalytic reaction steps. Hydrotreatment of oil components

Journal of Molecular Catalysis A: Chemical

Volumn 119, Issue 1-3, 1997, Pages 335-348

  Ruette, Fernando ^a   Poveda, Flor M ^b   Sierraalta, Anibal ^a   Sánchez, Morella ^c   Rodríguez Arias, Eloy N ^d  

^a INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

^b UNIVERSIDAD NACIONAL DE COLOMBIA   (Colombia)

^c UNIVERSIDAD CENTRAL DE VENEZUELA   (Venezuela)

^d UNIVERSIDAD SIMÓN BOLÍVAR   (Venezuela)

Author keywords

Bader's theory; H2 dissociation; HDN; HDS; Hydrogenation reactions; Model Hamiltonians; Molybdenum sulphide; Nickel catalyst; Semiempirical methods

Indexed keywords

EID: 0030994874     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1381-1169(96)00496-7     Document Type: Article

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