About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
Chemical Physics Letters
Paper
Structures of small water clusters using gradient-corrected density functional theory
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. © 1993.