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Combining rules for interatomic potential functions of Buckingham form
Authors:KV Mirskaya
Institution:Institute of Elemento-Organic Compounds, Academy of Sciences of the USSR, Vavilova St. 28, Moscow, USSR
Abstract:The geometric mean combining rule for the total interaction energy of two non-bonded atoms, the energy being described by the Buckingham type potential, is suggested. Some numerical examples are given to compare this rule with the combining rules for the exp-six potentials proposed by Mason and Rice.
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