CATIVIC:Parametric Quantum Chemistry Package for Catalytic Reactions:I

摘要

A quantum chemistry package for catalytic reactions,referred to as CATIVIC and baed on simulation technqiues of parametric Hamiltonians,is p0resented.We describe in detail the computational procedures for modeling adsorption on a catalytic substrate,especially the parameterization scheme using examples of atomic Al and Al-X bonds (X=H,N,O,Si,Fe)for atomic and molecular parametes.The code features are illustrated with the adsorption of NO on models of ZSM-5 zeolite doped with Fe.