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Quantum approaches for the insertion dynamics of the H(+) + D2 and D(+) + H2 reactive collisions

AutorGonzález-Lezana, Tomás ; Aguado, Alfredo ; Paniagua, Miguel; Roncero, Octavio
Palabras claveHydrogen ions
Hydrogen neutral molecules
Ion-molecule reactions
Potential energy surfaces
Reaction kinetics theory
[PACS] Ion–molecule, ion–ion, and charge-transfer chemical reactions
[PACS] Association, addition, insertion, cluster formation (chemical reactions)
[PACS] Chemical rate constants, reaction cross sections, and activation energies
[PACS] Potential energy surfaces for chemical reactions
Fecha de publicación16-nov-2005
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 123(19): 194309 (2005)
ResumenThe H(+) + D2 and D(+) + H2 reactive collisions are studied using a recently proposed adiabatic potential energy surface of spectroscopic accuracy. The dynamics is studied using an exact wave packet method on the adiabatic surface at energies below the curve crossing occurring at ≈ 1.5 eV above the threshold. It is found that the reaction is very well described by a statistical quantum method for a zero total angular momentum (J) as compared with the exact ones, while for higher J some discrepancies are found. For J>0 different centrifugal sudden approximations are proposed and compared with the exact and statistical quantum treatments. The usual centrifugal sudden approach fails by considering too high reaction barriers and too low reaction probabilities. A new statistically modified centrifugal sudden approach is considered which corrects these two failures to a rather good extent. It is also found that an adiabatic approximation for the helicities provides results in very good agreement with the statistical method, placing the reaction barrier properly. However, both statistical and adiabatic centrifugal treatments overestimate the reaction probabilities. The reaction cross sections thus obtained with the new approaches are in rather good agreement with the exact results. In spite of these deficiencies, the quantum statistical method is well adapted for describing the insertion dynamics, and it is then used to evaluate the differential cross sections.
Descripción13 pages, 10 figures.-- PACS nrs.: 82.30.Fi; 82.30.Nr; 82.20.Pm; 82.20.Kh.
Versión del editorhttp://dx.doi.org/10.1063/1.2118567
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