Full-dimensional quantum calculations of the vibrational states of H5+

Song, Hongwei; Lee, Soo-Ying; Yang, Minghui; Lu, Yunpeng
March 2013
Journal of Chemical Physics;Mar2013, Vol. 138 Issue 12, p124309
Academic Journal
Full-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.


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