A full-dimensional quantum dynamical study of the vibrational ground state of $H_3O_2^-$ and its isotopomers

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dc.creatorYang, Yonggang
dc.creatorKühn, Oliver
dc.date2008-06-30
dc.date.accessioned2026-07-07T10:09:19Z
dc.date.available2026-07-07T10:09:19Z
dc.descriptionWe investigated the effect of deuteration on the vibrational ground state of the hydrated hydroxide anion using a nine-dimensional quantum dynamical model for the case of J=0. The propagation of the nuclear wave function has been performed with the multi-configuration time-dependent Hartree method which yielded zero-point energies for the normal and fully deuterated species in quantitative agreement with previous diffusion Monte Carlo calculations. According to the zero-point energy the isotopomers having the hydrogen atom in the bridging position are more stable by about 1 kJ/mol as compared to the deuterium case. This holds irrespective of the deuteration state of the two OH groups. We also report the secondary geometric H/D isotope effect on the O--O distance which amounts to an elongation of about 0.005 A for the symmetric isotopomers and 0.009 A in the asymmetric case. Finally, we explore the isotopomer sensitivity of the ground state tunneling splitting due to the torsional motion of the two OH groups.
dc.description21 pages, 3 figures, 5 tables
dc.identifierhttps://arxiv.org/abs/0806.4913
dc.identifierhttp://arxiv.org/abs/0806.4913
dc.identifierZ. Phys. Chem., vol 222, page 1375-1387 (2008)
dc.identifierdoi:10.1524/zpch.2008.5396
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/171284
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleA full-dimensional quantum dynamical study of the vibrational ground state of $H_3O_2^-$ and its isotopomers
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