Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9575130 | Chemical Physics | 2005 | 5 Pages |
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Teik-Cheng Lim,