Quasiclassical trajectory study of H + O2 → OH + O at temperatures from 500 to 2000 K

Autor:	Viliam Klimo, Jan Urban, Stanislav Biskupič, Martina Bittererová
Rok vydání:	1993
Předmět:	chemistry.chemical_classification Reaction rate constant chemistry Computational chemistry Potential energy surface Kinetics General Physics and Astronomy Physical and Theoretical Chemistry Quantum number Molecular physics Diatomic molecule Trajectory (fluid mechanics) Inorganic compound
Zdroj:	Chemical Physics. 173:367-375
ISSN:	0301-0104
DOI:	10.1016/0301-0104(93)80152-y
Popis:	Classical trajectory calculations for the title reaction were carried out on the new extended LEPS potential energy surface. To compare the thermalized rate constants k(T) with the results of direct experimental measurements, reaction cross sections were calculated for specific values of vibrational and rotational quantum numbers and relative translational energies. Our results predict a smaller increase of k(T) than the previous studies. The temperature dependence of dynamic characteristics for the reactive and non-reactive collisions were also examined. Finally, the influence of rotational, vibrational and translational enhancement on the characteristic features of reactive trajectories was investigated.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::83e1c3900ab70c3f40ed632a1fd83cf9 https://doi.org/10.1016/0301-0104(93)80152-y Zobrazit plný text záznamu