dc.contributor.authorSong, Hongwei
dc.contributor.authorLee, Soo-Ying
dc.contributor.authorYang, Minghui
dc.contributor.authorLu, Yunpeng
dc.identifier.citationSong, H., Lee, S. Y., Yang, M., & Lu, Y. (2013). Full-dimensional quantum calculations of the vibrational states of H5+. The Journal of Chemical Physics, 138(12).en_US
dc.description.abstractFull-dimensional quantum calculations of the vibrational states of H5+ have been performed on the accurate potential energy surface developed by Xie et al. [J. Chem. Phys. 122, 224307 (2005)]. The zero point energies of H5+, H4D+, D4H+, and D5+ and their ground-state geometries are presented and compared with earlier theoretical results. The first 10 low-lying excited states of H5+ are assigned to the fundamental, overtone, and combination of the H2–H3+ stretch, the shared proton hopping and the out-of-plane torsion. The ground-state torsional tunneling splitting, the fundamental of the photon hopping mode and the first overtone of the torsion mode are 87.3 cm −1, 354.4 cm −1, and 444.0 cm −1, respectively. All of these values agree well with the diffusion Monte Carlo and multi-configuration time-dependent Hartree results where available.en_US
dc.relation.ispartofseriesThe journal of chemical physicsen_US
dc.rights© 2013 American Institute of Physics. This paper was published in The Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at the following official DOI: [http://dx.doi.org/10.1063/1.4797464].  One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.en_US
dc.titleFull-dimensional quantum calculations of the vibrational states of H5+en_US
dc.typeJournal Article
dc.contributor.schoolSchool of Physical and Mathematical Sciencesen_US
dc.description.versionPublished versionen_US

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