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

• Main Authors: Song, Hongwei, Lee, Soo-Ying, Yang, Minghui, Lu, Yunpeng
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2013
• Subjects: DRNTU::Science::Physics
• Online Access: https://hdl.handle.net/10356/95889; http://hdl.handle.net/10220/10000
• Institution: Nanyang Technological University

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.