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Title: A functionally flexible interatomic energy function based on classical potentials
Authors: Lim, T.-C. 
Keywords: Flexible function
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.
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
ISSN: 03010104
DOI: 10.1016/j.chemphys.2005.07.002
Appears in Collections:Staff Publications

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