Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface

McCoy, A.B., Huang, X., Carter, S., Landeweer, M.Y. and Bowman, J.M. (2005) Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface. Journal of Chemical Physics, 122 (6). 061101. ISSN 0021-9606 doi: 10.1063/1.1857472

Abstract/Summary

We report quantum diffusion Monte Carlo (DMC) and variational calculations in full dimensionality for selected vibrational states of H5O2+ 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 [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.