Engineering Commons^™

Potential Energy Surfaces For Small Alcohol Dimers. Ii. Propanol, Isopropanol, T-Butanol, And Sec-Butanol, Richard L. Rowley, Christopher M. Tracy, Tapani A. Pakkanen

Faculty Publications

Potential energy landscapes for homogeneous dimers of propanol, isopropanol, tert-butanol, and sec-butanol were obtained using 735 counterpoise-corrected energies at the MP2/6-311+G(2df,2pd) level. The landscapes were sampled at 15 dimer separation distances for different relative monomer geometries, or routes, given in terms of the yaw, pitch, and roll of one monomer relative to the other and the spherical angles between the two monomer centers (taken as the C atom attached to the O). The resultant individual energy surfaces and their complex topographies were also regressed using a site-site pair potential model using a modified Morse potential that provides a mathematically simple …