title: Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface.
abstract: We report quantum diffusion Monte Carlo (DMC) and variational calculations in full dimensionality for selected vibrational states of H(5)O(2) (+) using a new ab initio potential energy surface [X. Huang, B. Braams, and J. M. Bowman, J. Chem. Phys. 122, 044308 (2005)]. The energy and properties of the zero-point state are focused on in the rigorous DMC calculations. OH-stretch fundamentals are also calculated using "fixed-node" DMC calculations and variationally using two versions of the code MULTIMODE. These results are compared with infrared multiphoton dissociation measurements of Yeh et al. [L. I. Yeh, M. Okumura, J. D. Myers, J. M. Price, and Y. T. Lee, J. Chem. Phys. 91, 7319 (1989)]. Some preliminary results for the energies of several modes of the shared hydrogen are also reported.
authors.affiliation: Department of Chemistry, The Ohio State University, Columbus, Ohio 43210, USA. mccoy@chemistry.ohio-state.edu
authors.forename: Anne B
authors.initials: AB
authors.lastname: McCoy
authors.forename: Xinchuan
authors.initials: X
authors.lastname: Huang
authors.forename: Stuart
authors.initials: S
authors.lastname: Carter
authors.forename: Marc Y
authors.initials: MY
authors.lastname: Landeweer
authors.forename: Joel M
authors.initials: JM
authors.lastname: Bowman