CALCULATIONS OF STRUCTURE AND IR FREQUENCY SHIFTS
FOR SMALL H2O CLUSTERS
Pages 36-40
Ana-Maria Florescu, Titus A. Beu
Abstract
Calculated equilibrium structures and infrared spectra for water clusters composed of up to twenty
molecules, using a quantum mechanical formalism based on second order perturbation theory, are
reported. The frequency domain between 3000 and 4000cm-1, including the symmetric and asymmetric
bond stretching modes and the first overtone of the angle bending mode, was investigated. The stretch
modes are found to be redshifted, while the bending mode is blueshifted, the shift increasing with cluster
size and showing a saturation tendency.