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CATIVIC: Parametric quantum chemistry package for catalytic reactions: I
Author(s) -
Ruette F.,
Sánchez M.,
Martorell G.,
González C.,
Añez R.,
Sierraalta A.,
Rincón L.,
Mendoza C.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10719
Subject(s) - catalysis , quantum chemistry , chemistry , adsorption , parametric statistics , zeolite , quantum , computational chemistry , quantum chemical , thermodynamics , quantum mechanics , physics , molecule , reaction mechanism , organic chemistry , mathematics , statistics
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 AlX 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. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004