Winslow Professor of Chemistry George Shields and Visiting Assistant Professor of Chemistry Karl Kirschner published an article in the Journal of Physical Chemistry A, "Global Search for Minimum Energy (H2O)n Clusters, n=3-5." The paper, co-authored with Goldwater Scholar Mary Beth Day '07, describes a complete and thorough search of the potential energy surfaces of the water trimer, water tetramer and water pentamer.
The researchers used 144 starting models of the trimer, 1728 starting models of the tetramer, and 20,726 starting structures of the pentamer. After high-level quantum mechanical calculations, only two trimers, 5 tetramers, and 10 pentamers were found to exist at room temperature and atmospheric pressure. The results reveal that the cyclic structures are the lowest energy structures, and confirms that these low energy cyclic structures will be the most abundant water clusters in the atmosphere under humid conditions.
This is the sixth paper in Atmospheric Chemistry published by the Shields research group in the past year and a half. Professors Shields and Kirschner are continuing to investigate the role of water clusters in the atmosphere with their undergraduate research students.
The researchers used 144 starting models of the trimer, 1728 starting models of the tetramer, and 20,726 starting structures of the pentamer. After high-level quantum mechanical calculations, only two trimers, 5 tetramers, and 10 pentamers were found to exist at room temperature and atmospheric pressure. The results reveal that the cyclic structures are the lowest energy structures, and confirms that these low energy cyclic structures will be the most abundant water clusters in the atmosphere under humid conditions.
This is the sixth paper in Atmospheric Chemistry published by the Shields research group in the past year and a half. Professors Shields and Kirschner are continuing to investigate the role of water clusters in the atmosphere with their undergraduate research students.
