Title

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.

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