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Simulation of the infrared predissociation spectra of H 5 +

AuthorsAguado, Alfredo ; Sanz-Sanz, Cristina ; Villarreal, Pablo ; Roncero, Octavio
Issue Date2012
PublisherAmerican Physical Society
CitationPhysical review A 85: 032514 (2012)
AbstractA quantum study of the bound states and infrared predissociation spectra of H 5 + is done using a recently proposed global and accurate potential-energy surface. The bound states are calculated for seven degrees of freedom using an iterative Lanczos method, yielding a dissociation energy in very good agreement with the available experimental data. The predissociation states are described by a wave-packet treatment considering a shared-proton model, in which the three-dimensional motion of the central atom is described using non-Jacobi bond coordinates. The justification of this model is that the change in the electric dipole moment is larger as a function of the motion of the central atom, responsible for the proton transfer in the H 3 ++H 2→H 2+H 3 + reaction. The electric dipole moment is calculated at the level of coupled-cluster theory with single and double excitations and fitted in nine dimensions to an analytical function. With it, the infrared predissociation spectrum is simulated, yielding a reasonable agreement with recent measurements. © 2012 American Physical Society.
Identifiersdoi: 10.1103/PhysRevA.85.032514
issn: 1050-2947
Appears in Collections:(CFMAC-IFF) Artículos
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