Search

Advanced Search

Find results with:

Add another field

Search by date

to

Searching collections:

Institutional Repository

Add or remove collections

Home Potential energy surfaces for small alcohol dimers I: Methanol and ethanol

Rate

To link to this object, paste this link in email, IM or document

To embed this object, paste this HTML in website

Potential energy surfaces for small alcohol dimers I: Methanol and ethanol

View Description

Download

small (250x250 max)

medium (500x500 max)

large ( > 500x500)

Full Resolution

Print

PDF
Text

Description

Rating
Permanent URL	http://hdl.lib.byu.edu/1877/1457
Title	Potential energy surfaces for small alcohol dimers I: Methanol and ethanol
BYU Creator	Rowley, Richard L.
Creator	Pakkanen, Tapani A. Tracy, Christopher M.
Keywords	energy landscapes; homogeneous dimers; methanol; ethanol
Description/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.
Source	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 (2006);
Publisher	AIP
Date Original	2006-10-16
Language	English eng en
Publication Type	Articles
Type	Text
Format	application/pdf
Owning Institution	Brigham Young University
BYU College	Ira A. Fulton College of Engineering and Technology
BYU Department	Chemical Engineering
Copyright Status	(c) 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;
Copyright Use Information	http://www.lib.byu.edu/generic_copyright.html

Tags

Add tags for Potential energy surfaces for small alcohol dimers I: Methanol and ethanol

View as list | View as tag cloud | report abuse

Comments

Post a Comment for Potential energy surfaces for small alcohol dimers I: Methanol and ethanol

you wish to report:

Your comment:

Your Name:

Submit

Cancel

...

Powered by CONTENTdm®