Static and dynamic density functional investigation of hydrated beryllium dications

Using density functional theory with Becke's gradient correction for the exchange part and Vanderbilt's ultrasoft pseudopotentials, we investigated [Be(H2O)n]2x clusters for n = 1 and 3. A new scheme implemented with the Car-Parrinello method is used, upon which no periodic boundary conditions are imposed so that isolated and possibly charged molecules can also be treated dynamically in a plane-wave basis. Harmonic vibrational frequencies are obtained via a fit of the molecular dynamics trajectory in terms of harmonic oscillators, for which we use a fragmentation scheme to analyze complex spectra. Based on this combination of techniques, we find good agreement with data from SCF calculations and correlated methods. © 1996 John Wiley & Sons, Inc.