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Publication
International Journal of Quantum Chemistry
Paper
Static and dynamic density functional investigation of hydrated beryllium dications
Abstract
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.