Abstract

We present a simple method that incorporates the effect of the size differences of the constituent atoms or ions to the combining rules for the closed-shell repulsive interactions. The accuracy of the estimates of this method is compared with those of the other combining rules, such as the simple arithmetic and geometric mean rules and the Smith combining rule. Our estimates are usually better than the estimates of the other rules. For some cases, in which the other rules already give good results, ours are at least of the same accuracy.

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