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Título

Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H 7 + / D 7 + clusters using an ab initio potential energy surface

Autor Barragán, Patricia ; Pérez de Tudela, Ricardo ; Qu, Chen; Prosmiti, Rita ; Bowman, Joel M.
Fecha de publicación 11-jul-2013
EditorAmerican Institute of Physics
Citación Journal of Chemical Physics 139, 024308 (2013)
ResumenDiffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H+7 / D+7 cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H+5 ( D+5 )+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm−1 are reported for H+7 and D+7 , respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm−1. These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H+7 and D+7 . These are qualitatively described as a central H+3 / D+3 core surrounded by “solvent” H2/D2 molecules that nearly freely rotate.
Descripción 8 pags. ; 9 figs
Versión del editorhttp://dx.doi.org/10.1063/1.4812557
URI http://hdl.handle.net/10261/87448
DOI10.1063/1.4812557
ISSN0021-9606
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