Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations

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Permanent URL	http://hdl.lib.byu.edu/1877/1476
Title	Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations
BYU Creator	Rowley, Richard L.
Creator	Pakkanen, Tapani A. Yang, Yan
Keywords	ethane; molecular simulations; ab initio calculations
Description/Abstract	Counterpoise-corrected, supermolecule, ab initio energies obtained at the MP2/6-311+G(3df, 2pd) level were computed for 22 different relative orientations of two ethane molecules as a function of the separation distance between the molecular centers. These energies were used to regress the parameters in several simple, analytical, interatomic or site-site models that can be used for implementation in molecular simulations. Sensitivity analysis indicated that the inter molecular potential surface is insensitive to the C-C interactions and that the parameters in the C-C model are coupled and unobtainable from the dimer energies. Representation of the potential surface can be made in terms of the C-H and H-H interatomic potentials if the C-C interactions are treated as shielded. Simple Lennard-Jones and exp-6 models do not adequately represent the potential surface using these shielded models, nor do they produce the anticipated physics for the interatomic potentials. The exp-6 model with a damping function and the modified-Morse interatomic potentials both reproduce the intermolecular potential surface well with physically realistic intersite potentials suitable for use in molecular dynamics simulations.
Source	R.L. Rowley, Y. Yang, and T.A. Pakkanen, "Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations", J. Chem. Phys. 114, 6059 (2001);
Publisher	AIP
Date Original	2001-04-08
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) 2001 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/?JCPSA6/118/5474/1;
Copyright Use Information	http://www.lib.byu.edu/generic_copyright.html

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Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations

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