Pople's Gaussian-3 model chemistry applied to an investigation of (H2O)8 water clusters

Authors

George C. Shields, Bucknell UniversityFollow
Mary Beth Day
Karl N. KirschnerFollow

Publication Date

2005

Description

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.

Journal

International Journal of Quantum Chemistry

Volume

102

Issue

5

First Page

565

Last Page

572

Department

Chemistry

Link to Published Version

http://dx.doi.org/10.1002/qua.20371

Recommended Citation

Shields, George C.; Day, Mary Beth; and Kirschner, Karl N.. "Pople's Gaussian-3 model chemistry applied to an investigation of (H2O)8 water clusters." International Journal of Quantum Chemistry (2005) : 565-572.