期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 47, 页码 16338-16348出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp42287e
关键词
-
资金
- Spanish Ministry of Science and Innovation [CTQ2008-02578, 2010 CSD2009-00038]
The dynamics and mechanism of the O(D-1) + HF -> F + OH reaction have been studied through quasi-classical trajectory calculations carried out on the 1(1)A' Potential Energy Surface (PES) fitted by Gomez-Carrasco et al. [Chem. Phys. Lett., 2007, 435, 188]. The influence of the collision energy and the initial rovibrational state on the reaction has been considered. As a result of this study, we conclude that for v = 0 the reactive collisions take place exclusively through an indirect mechanism that involves a long-lived complex. Interestingly and somewhat unexpectedly for a barrierless reaction, vibrational excitation causes a large enhancement of the reactivity due to the concurrence of a direct abstraction mechanism. Unlike other reactions also taking place on a barrierless PES featuring deep wells, no insertion mechanism is observed in O(D-1) + HF reactive collisions.
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