World Library  
Flag as Inappropriate
Email this Article

Buckingham potential

Article Id: WHEBN0026028285
Reproduction Date:

Title: Buckingham potential  
Author: World Heritage Encyclopedia
Language: English
Subject: Richard Buckingham, Computational chemistry, Theoretical chemistry, Thermodynamics, Michael P. Barnett
Publisher: World Heritage Encyclopedia

Buckingham potential

The Buckingham potential is a formula proposed by Richard Buckingham which describes the Pauli repulsion energy and van der Waals energy \Phi_{12}(r) for the interaction of two atoms that are not directly bonded as a function of the interatomic distance r.

\Phi_{12}(r) = A \exp \left(-Br\right) - \frac{C}{r^6}

Here, A, B and C are constants. The two terms on the right-hand side constitute a repulsion and an attraction, because their first derivatives with respect to r are negative and positive, respectively.

Buckingham proposed this as a simplification of the Lennard-Jones potential, in a theoretical study of the equation of state for gaseous helium, neon and argon.[1]

As explained in Buckingham's original paper and, e.g., in section 2.2.5 of Jensen's text,[2] the repulsion is due to the interpenetration of the closed electron shells. "There is therefore some justification for choosing the repulsive part (of the potential) as an exponential function". The Buckingham potential has been used extensively in simulations of molecular dynamics.

Because the exponential term converges to a constant as r→0, while the r^{-6} term diverges, the Buckingham potential "turns over" as r becomes small. This may be problematic when dealing with a structure with very short interatomic distances, as the nuclei that cross the turn-over will become strongly (and unphysically) bound to one another at a distance of zero.[2]


  1. ^ R. A. Buckingham, The Classical Equation of State of Gaseous Helium, Neon and Argon, Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences 168 pp. 264-283 (1938)]
  2. ^ a b F. Jensen, Introduction to Computational Chemistry, 2nd ed., Wiley, 2007,

External links

  • Buckingham potential on SklogWiki
This article was sourced from Creative Commons Attribution-ShareAlike License; additional terms may apply. World Heritage Encyclopedia content is assembled from numerous content providers, Open Access Publishing, and in compliance with The Fair Access to Science and Technology Research Act (FASTR), Wikimedia Foundation, Inc., Public Library of Science, The Encyclopedia of Life, Open Book Publishers (OBP), PubMed, U.S. National Library of Medicine, National Center for Biotechnology Information, U.S. National Library of Medicine, National Institutes of Health (NIH), U.S. Department of Health & Human Services, and, which sources content from all federal, state, local, tribal, and territorial government publication portals (.gov, .mil, .edu). Funding for and content contributors is made possible from the U.S. Congress, E-Government Act of 2002.
Crowd sourced content that is contributed to World Heritage Encyclopedia is peer reviewed and edited by our editorial staff to ensure quality scholarly research articles.
By using this site, you agree to the Terms of Use and Privacy Policy. World Heritage Encyclopedia™ is a registered trademark of the World Public Library Association, a non-profit organization.

Copyright © World Library Foundation. All rights reserved. eBooks from Project Gutenberg are sponsored by the World Library Foundation,
a 501c(4) Member's Support Non-Profit Organization, and is NOT affiliated with any governmental agency or department.