First-principles computed rate constant for the O + O2 isotopic exchange reaction now matches experiment

We show, by performing exact time-independent quantum molecular scattering calculations, that the quality of the ground electronic state global potential energy surface appears to be of utmost importance in accurately obtaining even as strongly averaged quantities as kinetic rate constants. The oxyg...

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Bibliographic Details

Published in:	The journal of physical chemistry letters Vol. 9, № 8. P. 1931-1936
Other Authors:	Honvault, Pascal, Kochanov, Roman V., Tyuterev, Vladimir G., Guillon, Grégoire
Format:	Article
Language:	English
Subjects:	кинетические параметры химические расчеты спектроскопия изотопный обмен статьи в журналах
Online Access:	http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000790097 Перейти в каталог НБ ТГУ