Quasiclassical trajectory study of the reaction NH(X3Σ−) + H → N(4S) + H2

Autor:	Xu Li-Jin, Kong Fan'ao, Yan Ji‐Min, Wang Xue-Bin
Rok vydání:	2010
Předmět:	Reaction mechanism Chemistry Potential energy surface Trajectory analysis General Chemistry Atomic physics Trajectory (fluid mechanics) Excitation
Zdroj:	Chinese Journal of Chemistry. 16:336-345
ISSN:	1001-604X
DOI:	10.1002/cjoc.19980160408
Popis:	The dynamics of the NH + H N + H2 reaction has been investigated by means of the 3D quasiclassical trajectory approach by using the LEPS potential energy surface. The calculated rate coefficient is in good agreement with the experimental value. The reaction was found to occur via a direct channel. The product H2 has a cold excitation of rotational state, but has a reverse distribution of the vibrational state with a peak at v=l. Based on the potential energy surface and the trajectory analysis, the reaction mechanism has been explained successfully.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b410ea40357222d356049bf8aa213b08 https://doi.org/10.1002/cjoc.19980160408 Zobrazit plný text záznamu Plný text