A convenient and accurate wide-range parameter relationship between Buckingham and Morse potential energy functions

Teik Cheng Lim, James Alexander Dawson

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

This study explores the close-range, short-range and long-range relationships between the parameters of the Morse and Buckingham potential energy functions. The results show that the close-range and short-range relationships are valid for bond compression and for very small changes in bond length, respectively, while the long-range relationship is valid for bond stretching. A wide-range relationship is proposed to combine the comparative advantages of the close-range, short-range and long-range parameter relationships. The wide-range relationship is useful for replacing the close-range, short-range and long-range parameter relationships, thereby preventing the undesired effects of potential energy jumps resulting from functional switching between the close-range, short-range and long-range interaction energies.

Original languageEnglish
Pages (from-to)1-6
Number of pages6
JournalMolecular Physics
Early online date5 Dec 2017
DOIs
Publication statusE-pub ahead of print - 5 Dec 2017

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Keywords

  • Buckingham potential
  • Morse potential
  • parameter relationship
  • wide range

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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