Simple Model Description of Chemical Reactivity and Reaction Pathways

• Authors: E. Brocławik
• 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

31.20.-d

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 1991
• Volume: 79
• Issue: 5
• Pages: 627-634

Dates

published

1991-05

received

1990-08-01

Contributors

author

E. Brocławik

• Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Kraków, Poland .

Identifiers

DOI

10.12693/APhysPolA.79.627