CATIVIC: Parametric Quantum Chemistry Package for Catalytic Reactions: I

F. Ruette, M. Sánchez, G. Martorell, C. González, R. Añez, A. Sierraalta, L. Rincón, C. Mendoza

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

A quantum chemistry package for catalytic reactions, referred to as CATIVIC and based on simulation techniques of parametric Hamiltonians, is presented. 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 parameters. The code features are illustrated with the adsorption of NO on models of ZSM-5 zeolite doped with Fe.

Original languageEnglish
Pages (from-to)321-332
Number of pages12
JournalInternational Journal of Quantum Chemistry
Volume96
Issue number4
DOIs
StatePublished - 5 Feb 2004
Externally publishedYes

Keywords

  • CATIVIC
  • Catalysis
  • Parametric method
  • Semiempirical
  • Zeolite

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