Keywords

energy landscapes, homogeneous dimers, methanol, ethanol

Abstract

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)

Document Type

Peer-Reviewed Article

Publication Date

2006-10-16

Permanent URL

http://hdl.lib.byu.edu/1877/1457

Publisher

AIP

Language

English

College

Ira A. Fulton College of Engineering and Technology

Department

Chemical Engineering

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