Quantum studies of the vibrations in H3O2- and D3O2-

McCoy, A.B., Huang, X., Carter, S. and Bowman, J.M. (2005) Quantum studies of the vibrations in H3O2- and D3O2-. Journal of Chemical Physics, 123 (6). 064317. ISSN 0021-9606 doi: 10.1063/1.2001654

Abstract/Summary

The vibrations of H3O2- and D3O2- are investigated using diffusion Monte Carlo (DMC) and vibrational configuration-interaction approaches, as implemented in the program MULTIMODE. These studies use the potential surface recently developed by Huang [ J. Am. Chem. Soc. 126, 5042 (2004)]. The focus of this work is on the vibrational ground state and fundamentals which occur between 100 and 3700 cm(-1). In most cases, excellent agreement is obtained between the fundamental frequencies calculated by the two approaches. This serves to demonstrate the power of both methods for treating this very anharmonic system. Based on the results of the MULTIMODE and DMC treatments, the extent and nature of the couplings in H3O2- and D3O2- are investigated. (C) 2005 American Institute of Physics.