K. Laasonen, M. Sprik, et al.
The Journal of Chemical Physics
The structures of small water clusters (up to 8 molecules) have been studied using gradient-corrected density functional theory and ab initio molecular dynamics. For smaller clusters (3, 4 and 6 molecules) ring structures were found to be the most stable, while for octamers three-dimensional structures are lower in energy. All our results are in good agreement with existing HF-based calculations. We have also calculated the hydrogen stretching frequencies for the dimer and trimer. © 1993.
K. Laasonen, M. Sprik, et al.
The Journal of Chemical Physics
Peter E. Blöchl, Enrico Smargiassi, et al.
Physical Review Letters
F. Ercolessi, E. Tosatti, et al.
Physical Review Letters
R. Car, P.J. Kelly, et al.
ICPS Physics of Semiconductors 1984