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.
Original language | English (US) |
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Pages (from-to) | 208-213 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 207 |
Issue number | 2-3 |
DOIs | |
State | Published - May 21 1993 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry