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Scientific article
English

Structures of small water clusters using gradient-corrected density functional theory

Published inChemical Physics Letters, vol. 207, no. 2-3, p. 208-213
Publication date1993
Abstract

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.

Citation (ISO format)
LAASONEN, Kari et al. Structures of small water clusters using gradient-corrected density functional theory. In: Chemical Physics Letters, 1993, vol. 207, n° 2-3, p. 208–213. doi: 10.1016/0009-2614(93)87016-V
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ISSN of the journal0009-2614
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