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Direct versus resonances mediated F+OH collisions on a new 3A'' potential energy surface

AuthorsGómez Carrasco, Susana ; González-Sánchez, Lola; Aguado, Alfredo ; Roncero, Octavio ; Alvariño, José M.; Hernández, M. Luz; Paniagua, Miguel
KeywordsAtom-molecule reactions
Oxygen compounds
Potential energy surfaces
Ab initio calculations
Reaction kinetics theory
Electron detachment
Resonant states
[PACS] Atom and radical chemical reactions; chain reactions, molecule-molecule reactions
[PACS] Potential energy surfaces for chemical reactions
[PACS] Ab initio calculations (atoms and molecules)
[PACS] Collision theories and trajectory models of chemical kinetics
[PACS] Autoionization, photoionization, and photodetachment of molecules
[PACS] Potential energy surfaces for excited electronic states (atoms and molecules)
Issue Date8-Sep-2004
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 121(10): 4605 (2004)
AbstractA theoretical study of the F(2P) + OH(2Π)HF(1Σ+) + O(3P) reactive collisions is carried out on a new global potential energy surface (PES) of the ground 3A'' adiabatic electronic state. The ab initio calculations are based on multireference configuration interaction calculations, using the aug-cc-pVTZ extended basis sets of Dunning et al. A functional representation of the PES shows no nominal barrier to reaction, contrary to previous results by others. Wave packet and quasiclassical trajectory calculations have been performed for this PES to study the F + OH(v = 0,j) reactive collision. The comparison was performed at fixed and constant values of the total angular momentum from 0 to 110 and relative translational energy up to 0.8 eV. The reaction presents a dynamical barrier, essentially due to the zero-point energy for the bending vibration near the saddle point. This determines two different reaction mechanisms. At energies higher than ≈ 0.125 eV the reaction is direct, while below that value it is indirect and mediated by heavy-light-heavy resonances. Such resonances, also found in the simulations of the photodetachment spectrum of the triatomic anion, manifest themselves in the quasiclassical simulations, too, where they are associated to periodic orbits.
Description14 pages, 13 figures, 4 tables.-- PACS nrs.: 82.30.Cf; 82.20.Kh; 31.15.Ar; 82.20.Fd; 33.80.Eh; 31.50.Df.
Publisher version (URL)http://dx.doi.org/10.1063/1.1780168
Appears in Collections:(CFMAC-IFF) Artículos
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