Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.chemphys.2005.07.002
Title: A functionally flexible interatomic energy function based on classical potentials
Authors: Lim, T.-C. 
Keywords: Flexible function
Indices
Interatomic energy
Potential functions
Issue Date: 15-Dec-2005
Citation: Lim, T.-C. (2005-12-15). A functionally flexible interatomic energy function based on classical potentials. Chemical Physics 320 (1) : 54-58. ScholarBank@NUS Repository. https://doi.org/10.1016/j.chemphys.2005.07.002
Abstract: A flexible potential energy function is proposed herein on the basis of classical potential functions of Lennard-Jones, Morse, Buckingham and Linnett. By introducing two indices, which range from 0 to 1, the proposed function can either be reduced to the classical potentials by fixing the indices at their extremes or be used as a flexible function for curve-fitting interatomic energy data over a broad range of interatomic distance. In a departure from previous effort that give exact parametric relationships only at the minimum well-depth, the present paper quantitatively accounts for the discrepancies at very large interatomic compression and stretching. © 2005 Elsevier B.V. All rights reserved.
Source Title: Chemical Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/112573
ISSN: 03010104
DOI: 10.1016/j.chemphys.2005.07.002
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

32
checked on Nov 20, 2019

WEB OF SCIENCETM
Citations

29
checked on Nov 20, 2019

Page view(s)

175
checked on Nov 8, 2019

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.