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.
|Number of pages||13|
|Journal||Kinetics and Catalysis|
|Issue number||1 pt 1|
|Publication status||Published - 1986 Jan 1|
ASJC Scopus subject areas
- Modelling and Simulation
- Computer Science Applications