energy landscapes, homogeneous dimers, methanol, ethanol
Potential energy landscapes for homogeneous dimers of methanol and ethanol were calculated using counterpoise (CP) corrected energies at the MP2/6-311+G(2df,2pd) level. The landscapes were sampled at approximately 15 dimer separation distances for different relative monomer geometries, or routes, given in terms of a relative monomer yaw, pitch, and roll and the spherical angles between the monomer centers (taken as the C atom attached to the O). The 19 different routes studied for methanol and the 22 routes examined for ethanol include 607 CP corrected energies. Both landscapes can be adequately represented by site-site, pairwise-additive models, suitable for use in molecular simulations. A modified Morse potential is used for the individual pair interactions either with or without point charges to represent the monomer charge distribution. A slightly better representation of the methanol landscape is obtained using point charges, while the potential energy landscape of ethanol is slightly better without point charges. This latter representation may be computationally advantageous for molecular simulations because it avoids difficulties associated with long-range effects of point-charge-type models.
Original Publication Citation
Rowley, Richard L., Christopher M. Tracy, and Tapani A. Pakkanen. "Potential energy surfaces for small alcohol dimers I: Methanol and ethanol." The Journal of Chemical Physics 125 (26)
BYU ScholarsArchive Citation
Rowley, Richard L.; Pakkanen, Tapani A.; and Tracy, Christopher M., "Potential energy surfaces for small alcohol dimers I: Methanol and ethanol" (2006). Faculty Publications. 287.
Ira A. Fulton College of Engineering and Technology
© 2006 American Institute 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/?JCPSA6/125/154302/1
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