TY - JOUR
T1 - Structures of small water clusters using gradient-corrected density functional theory
AU - Laasonen, K.
AU - Parrinello, M.
AU - Car, Roberto
AU - Lee, Changyol
AU - Vanderbilt, David
N1 - Funding Information:
We would like to thank G. Ortiz for his help in addingt he gradientc orrectionst o the atomicp ro-gram,A . Pasquarellof or valuablec ollaborationi n the developmento f the moleculard ynamicsp ro-gram,a nd M. Sprik and P. Ballonef or severaul seful discussionsT. his work wass upportedin partb y the SwissN ational ScienceF oundation Grant No. 21-311 44.91( RC), and by NSF Grant DMR-91-15342 (CL and DV).
PY - 1993/5/21
Y1 - 1993/5/21
N2 - 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.
AB - 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.
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U2 - 10.1016/0009-2614(93)87016-V
DO - 10.1016/0009-2614(93)87016-V
M3 - Article
AN - SCOPUS:0000277156
SN - 0009-2614
VL - 207
SP - 208
EP - 213
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 2-3
ER -