Cluster approach to quantum-chemical calculations of chemisorption and heterogeneous catalytic systems
The increasing use of quantum-chemical methods in catalysis has underscored the importance of developing and improving semiempirical approximations oriented toward calculations of the total energy and geometry, offering a means for examining intermolecular interactions. In this article a general approach is proposed, using weighting factors for certain regions of distances, i.e., introducing different parametrization into the various regions. A scheme designated MINDO/3-HB is presented as an extension of the MINDO/3 scheme to the region of hydrogen bonds and ..pi..-complexes of olefins with Broensted acid centers (BACs). Examples of cluster calculations are given for the adsorption of ammonia, pyridine, ethylene, and ethanol on the BACs of zeolites. In the example of the process of zeolite synthesis, the possibilities of the cluster approach are discussed for calculations related to the formation of catalysts.
- Research Organization:
- Institute of Catalysis, Novosibirsk, USSR
- OSTI ID:
- 5571891
- Journal Information:
- Kinet. Catal. (Engl. Transl.); (United States), Journal Name: Kinet. Catal. (Engl. Transl.); (United States) Vol. 28:1; ISSN KICAA
- Country of Publication:
- United States
- Language:
- English
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400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ADSORBENTS
ADSORPTION
ALCOHOLS
ALKENES
AMMONIA
ATOMIC MODELS
AZINES
BROENSTED ACIDS
CATALYSIS
CATALYSTS
CATALYTIC EFFECTS
CHEMICAL REACTIONS
CHEMISORPTION
COMPLEXOMETRY
COMPUTER CODES
COMPUTERIZED SIMULATION
ETHANOL
ETHYLENE
FUNCTIONS
HETEROCYCLIC COMPOUNDS
HETEROGENEOUS CATALYSIS
HYDRIDES
HYDROCARBONS
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
INORGANIC ACIDS
INORGANIC ION EXCHANGERS
INTERATOMIC FORCES
ION EXCHANGE MATERIALS
M CODES
MATERIALS
MATHEMATICAL MODELS
MECHANICS
MINERALS
MOLECULAR MODELS
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
PYRIDINE
PYRIDINES
QUANTUM MECHANICS
SEPARATION PROCESSES
SIMULATION
SLATER METHOD
SORPTION
SORPTIVE PROPERTIES
SURFACE PROPERTIES
WEIGHTING FUNCTIONS
ZEOLITES