Pople's Gaussian-3 Model Chemistry Applied to an Investigation of (H2O)8 Water Clusters
ACS Citation
Day, M. B.; Kirschner, K. N.; Shields, G. C. Pople-s Gaussian-3 Model Chemistry Applied to an Investigation of (H2O)8 Water Clusters. Int. J. Quantum Chem. 2005, 102 (5), 565-572.
Version of Record
Abstract
The Gaussian-3 method developed by Pople and coworkers has been used to calculate the free energy of neutral octamer clusters of water, (H2O)(8). The most energetically stable structures are in excellent agreement with those determined from experiment and those predicted from previous high-level calculations. Cubic structures are favored over noncubic structures over all temperature ranges studied. The D-2d cubic structure is the lowest free energy structure and dominates the potential energy and free energy hypersurfaces from 0 K to 298 K.
Source Name
International Journal of Quantum Chemistry
Publication Date
2005
Volume
102
Issue
5
Page(s)
565-572
Document Type
Citation
Citation Type
Article