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), Vol. 28:1; Other Information: Translated from Kinet. Katal.; 28: No. 1, 86-99(Jan-Feb 1987)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
ADSORBENTS
ATOMIC MODELS
MOLECULAR MODELS
QUANTUM MECHANICS
CATALYSTS
ADSORPTION
ALKENES
AMMONIA
BROENSTED ACIDS
CATALYTIC EFFECTS
CHEMISORPTION
COMPLEXOMETRY
COMPUTERIZED SIMULATION
ETHANOL
ETHYLENE
HETEROGENEOUS CATALYSIS
INTERATOMIC FORCES
M CODES
PYRIDINE
SLATER METHOD
SORPTIVE PROPERTIES
WEIGHTING FUNCTIONS
ZEOLITES
ALCOHOLS
AZINES
CATALYSIS
CHEMICAL REACTIONS
COMPUTER CODES
FUNCTIONS
HETEROCYCLIC COMPOUNDS
HYDRIDES
HYDROCARBONS
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
INORGANIC ACIDS
INORGANIC ION EXCHANGERS
ION EXCHANGE MATERIALS
MATERIALS
MATHEMATICAL MODELS
MECHANICS
MINERALS
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
PYRIDINES
SEPARATION PROCESSES
SIMULATION
SORPTION
SURFACE PROPERTIES
400201* - Chemical & Physicochemical Properties
640302 - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory