Combining rules for interatomic potential functions of Buckingham form |
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Authors: | KV Mirskaya |
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Institution: | Institute of Elemento-Organic Compounds, Academy of Sciences of the USSR, Vavilova St. 28, Moscow, USSR |
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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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