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On the functional representation of bond energy functions
Author(s) -
Dinur U.,
Hagler A. T.
Publication year - 1994
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540150902
Subject(s) - quartic function , representation (politics) , quadratic equation , thermal expansion , ab initio , bond , bond length , function (biology) , mathematics , series expansion , computational chemistry , chemistry , physics , thermodynamics , mathematical analysis , pure mathematics , quantum mechanics , molecule , geometry , finance , evolutionary biology , politics , biology , political science , law , economics
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.