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Simulation of the infrared predissociation spectra of H5+

AuthorsAguado, Alfredo ; Sanz-Sanz, Cristina ; Villarreal, Pablo ; Roncero, Octavio
Issue Date2011
PublisherAmerican Physical Society
CitationXI International Workshop on Quantum Reactive Scattering
AbstractA quantum study of the bound states and infrared predissociation spectra of H5+ is done using a recently proposed global and accurate potential energy surface[1]. The electric dipole for the ground electronic state is calculated at CCSD level and fitted to an analytical form. The bound states are calculated for seven degrees of 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, based on modified and real Chebyshev propagator, for various reduced dimensionality model. The resulting spectrum is interpreted, showing a good agreement with previous measurements.
DescriptionXI International Workshop on Quantum Reactive Scattering, Santa Fe, New Mexico, USA July 17-21th, 2011
Appears in Collections:(CFMAC-IFF) Comunicaciones congresos
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