Quantum studies of the vibrations in H3O2- and D3O2-

Anne B McCoy; Xinchuan Huang; Stuart Carter; Joel M Bowman

doi:10.1063/1.2001654

Quantum studies of the vibrations in H3O2- and D3O2-

J Chem Phys. 2005 Aug 8;123(6):64317. doi: 10.1063/1.2001654.

Authors

Anne B McCoy¹, Xinchuan Huang, Stuart Carter, Joel M Bowman

Affiliation

¹ Department of Chemistry, The Ohio State University, Columbus, Ohio 43210, USA. mccoy@chemistry.ohio-state.edu

PMID: 16122318
DOI: 10.1063/1.2001654

Abstract

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 et al. [ 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.