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1991 | 79 | 5 | 627-634
Article title

Simple Model Description of Chemical Reactivity and Reaction Pathways

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Content
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Languages of publication
EN
Abstracts
EN
Simple model of preliminary selection of possible reaction pathways for the reaction between multiatomic molecules is proposed. Most probable directions of the attack are estimated from plots of the total energy gradient as a function of mutual orientation of reacting molecules for large intermolecular distances. The method is verified for the oxidation reactions of ethylene and amidogen and also for amidogen interaction with NO. The possibility of the application of the proposed method to catalytic reactions is discussed.
Keywords
EN
Publisher

Year
Volume
79
Issue
5
Pages
627-634
Physical description
Dates
published
1991-05
received
1990-08-01
Contributors
author
  • Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Kraków, Poland .
References
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv79z504kz
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