On the functional representation of bond energy functions

U. Dinur, A. T. Hagler

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

Ab initio calculations are used to test the ability of various representations to reproduce bond energies. It is found that expansion in 1/R, where R is the bond length, is remarkably efficient and is consistently better than the usual R expansion. A quadratic form in 1/R is better than a cubic representation in R and sometimes even as good as a quartic representation. A cubic function in 1/R is, in all cases studied, better performing than the quartic expansion in R. It is also found that parameters derived with the 1/R expansion are defined more sharply than those derived for the R expansion. It is suggested that the 1/R expansion may be computationally more efficient for simulations of large biomolecules and for constructions of reactive force fields than the standard bond functions. © 1994 by John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)919-924
Number of pages6
JournalJournal of Computational Chemistry
Volume15
Issue number9
DOIs
StatePublished - 1 Jan 1994
Externally publishedYes

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