Full-dimensional quantum calculations of the vibrational states of H _5 ~+

摘要

Full-dimensional quantum calculations of the vibrational states of H _5 ~+ have been performed on the accurate potential energy surface developed by Xie [J. Chem. Phys. 122, 224307 (2005)10.1063/1.1927529]. The zero point energies of H_5 ~+, H_4D ~+, D_4H~+, and D_(5+) and their ground-state geometries are presented and compared with earlier theoretical results. The first 10 low-lying excited states of H_5 ~+ are assigned to the fundamental, overtone, and combination of the H _2-H_3 ~+ 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.