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Title

Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-

AuthorsGómez Carrasco, Susana ; Aguado, Alfredo ; Paniagua, Miguel; Roncero, Octavio
KeywordsOxygen compounds
Fluorine
Electron detachment
Potential energy surfaces
Atom-molecule reactions
Reaction kinetics
Ab initio calculations
Eigenvalues and eigenfunctions
Triplet state
Molecule-photon collisions
[PACS] Potential energy surfaces for chemical reactions
[PACS] Atom and radical chemical reactions; chain reactions, molecule-molecule reactions
[PACS] Autoionization, photoionization, and photodetachment of molecules
[PACS] Transition state theory and statistical theories of rate constants (chemical kinetics)
[PACS] Product distribution in chemical kinetics
Issue Date26-Oct-2006
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 125(16): 164321 (2006)
AbstractAn energy-based method is proposed for the diabatization of the OH(2Π)+F(2P) --> O(3P)+HF(1Σ+) reaction. It is demonstrated that the diabatic representation obtained is regularized, i.e., the residual derivative couplings do not present singularities at the conical intersections appearing along the reaction path. This method only requires the knowledge of the 1,2 3A'' and 1 3A' eigenvalues and does not require any adjustable parameter. Thus, many convergence problems arising in other derivative-based diabatization methods are avoided, and the description of the configuration space along the reaction path is enormously simplified. Three-dimensional coupled diabatic energy surfaces are obtained by an interpolation procedure using ≈ 4000 accurate ab initio points. The angular resolved photodetachment cross sections are obtained in the diabatic and adiabatic representations using a wave packet method. An excellent agreement is obtained with recent experimental data [D. M. Neumark, Phys. Chem. Chem. Phys. 7, 433 (2005)] for high electron kinetic energies where only the triplet electronic states contribute.
Description16 pages, 14 figures, 1 table.-- PACS nrs.: 82.20.Kh; 82.30.Cf; 33.80.Eh; 82.20.Db; 82.20.Hf.
Publisher version (URL)http://dx.doi.org/10.1063/1.2363988
URIhttp://hdl.handle.net/10261/14361
DOI10.1063/1.2363988
ISSN0021-9606
Appears in Collections:(CFMAC-IFF) Artículos
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