Potential energy surfaces for small alcohol dimers. II. Propanol, isopropanol, t-butanol, and sec-butanol.
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 representation of the landscapes suitable for use in molecular simulations. Generalized Morse parameters were also obtained for this model from a composite regression of these energy landscapes and those previously reported for methanol and ethanol. The quality of fit for all these energy landscapes suggests that these site parameters have transferability for possible use on other alcohols.
Rowley
Richard L
RL
Department of Chemical Engineering, Brigham Young University, Provo, Utah 84602, USA.
Tracy
Christopher M
CM
Pakkanen
Tapani A
TA