A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters

Abstract

Abstract A generating equation for the mixing rules of interatomic potential energy parameters is proposed. It is demonstrated that this equation can, indeed, reproduce many popular mixing rules. A weighting matrix is used with the generating equation. This weighting matrix approach is superior to the present status of mixing rule development. A systematic framework is given for devising new mixing rules and/or comparing them. Two new mixing rules, which are more accurate than the available rules in the literature, are proposed. These rules are capable of reproducing the collision diameter and well‐depth parameters for the binary values of noble gases to within their experimental uncertainties. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 660–668, 2004