Abstract
Nonadditivity of the exchange repulsion for three neon atoms in the equilateral triangle configuration has been calculated in the first-order of the symmetry adapted perturbation theory. The relative nonadditive contribution to the first-order interaction energy has been found to be about twice as small as in the helium trimer. The many-orbital cluster partition of the exchange nonadditivity has been derived. It has been found that in the region of the van der Waals minimum about 95% of the exchange nonadditivity originates from the interaction of the L-shell electrons only. The five-orbital terms as well as terms of an order-higher than S3 have been found to be negligible. Approximate formulae for evaluation of the exchange repulsion nonadditivity has been proposed and discussed.
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This work was partly supported by the Polish Academy of Sciences within the project MR.I.9.
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Bulski, M., Chałasiński, G. Many-orbital cluster expansion for the exchange-repulsion nonadditivity in the interaction of rare gas atoms. The neon trimer. Theoret. Chim. Acta 56, 199–210 (1980). https://doi.org/10.1007/BF00552473
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DOI: https://doi.org/10.1007/BF00552473