title: Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters.
abstract: We employ recent flexible ab initio potential energy and dipole surfaces [Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 134, 094509 (2011)] to the calculation of IR spectra of the intramolecular modes of water clusters. We use a quantum approach that begins with a partitioned normal-mode analysis of perturbed monomers, and then obtains solutions of the corresponding Schrödinger equations for the fully coupled intramolecular modes of each perturbed monomer. For water clusters, these modes are the two stretches and the bend. This approach is tested against benchmark calculations for the water dimer and trimer and then applied to the water clusters (H(2)O)(n) for n = 6-10 and n = 20. Comparisons of the spectra are made with previous ab initio harmonic and empirical potential calculations and available experiments.
authors.affiliation: Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
authors.forename: Yimin
authors.initials: Y
authors.lastname: Wang
authors.forename: Joel M
authors.initials: JM
authors.lastname: Bowman