Keywords
energy landscapes, homogeneous dimers, alcohol dimers
Abstract
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.
Original Publication Citation
Rowley, Richard L., Christopher M. Tracy, and Tapani A. Pakkanen. "Potential energy surfaces for small alcohol dimers. II. Propanol, isopropanol, t-butanol, and sec-butanol." The Journal of Chemical Physics 127 (27)
BYU ScholarsArchive Citation
Rowley, Richard L.; Tracy, Christopher M.; and Pakkanen, Tapani A., "Potential energy surfaces for small alcohol dimers. II. Propanol, isopropanol, t-butanol, and sec-butanol" (2007). Faculty Publications. 243.
https://scholarsarchive.byu.edu/facpub/243
Document Type
Peer-Reviewed Article
Publication Date
2007-07-12
Permanent URL
http://hdl.lib.byu.edu/1877/1456
Publisher
AIP
Language
English
College
Ira A. Fulton College of Engineering and Technology
Department
Chemical Engineering
Copyright Status
© 2007 American Institue of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at http://link.aip.org/link/?JCPSA6/127/025101/1
Copyright Use Information
http://lib.byu.edu/about/copyright/