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- W2112559572 abstract "Full-dimensional quantum calculations of the vibrational states of documentclass[12pt]{minimal}begin{document}${rm H}_5^+$end{document}H5+ have been performed on the accurate potential energy surface developed by Xie et al. [J. Chem. Phys. 122, 224307 (2005)10.1063/1.1927529]. The zero point energies of documentclass[12pt]{minimal}begin{document}${rm H}_5^+$end{document}H5+, H4D+, D4H+, and documentclass[12pt]{minimal}begin{document}${rm D}_5^+$end{document}D5+ and their ground-state geometries are presented and compared with earlier theoretical results. The first 10 low-lying excited states of documentclass[12pt]{minimal}begin{document}${rm H}_5^+$end{document}H5+ are assigned to the fundamental, overtone, and combination of the H2–documentclass[12pt]{minimal}begin{document}${rm H}_3^+$end{document}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 documentclass[12pt]{minimal}begin{document}$rm cm^{-1}$end{document} cm −1, 354.4 documentclass[12pt]{minimal}begin{document}$rm cm^{-1}$end{document} cm −1, and 444.0 documentclass[12pt]{minimal}begin{document}$rm cm^{-1}$end{document} cm −1, respectively. All of these values agree well with the diffusion Monte Carlo and multi-configuration time-dependent Hartree results where available." @default.
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- W2112559572 date "2013-03-28" @default.
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- W2112559572 title "Full-dimensional quantum calculations of the vibrational states of ${rm H}_5^+$H5+" @default.
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- W2112559572 doi "https://doi.org/10.1063/1.4797464" @default.
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