CLUSTER APPROACH TO QUANTUM-CHEMICAL CALCULATIONS OF CHEMISORPTION AND HETEROGENEOUS CATALYTIC SYSTEMS.

G. M. Zhidomirov, A. G. Pel'menshchikov, N. U. Zhanpeisov, A. G. Grebenyuk

Research output: Contribution to journalConference articlepeer-review

Abstract

In this article a general approach is proposed, using weighting factors for certain regions of distances, i. e. , introducing different parameterization 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 Bronsted 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.

Original languageEnglish
Pages (from-to)74-86
Number of pages13
JournalKinetics and Catalysis
Volume28
Issue number1 pt 1
Publication statusPublished - 1986 Jan 1
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Modelling and Simulation
  • Computer Science Applications

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