On the exchange repulsion between beryllium atoms |
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| Authors: | Marek Bulski |
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| Institution: | Quantum Chemistry Laboratory, Institute of Basic Problems of Chemistry , University of Warsaw , Pasteura 1, 02-093, Warsaw, Poland |
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| Abstract: | Assuming the wave functions for free atoms in the form of the closed-shell SCF determinants, the first-order interaction energy for a system of three ground-state beryllium atoms has been computed. The decomposition of two and three-body interaction energies into individual, intershell contributions has been proposed. The results show that only the electrostatic energy is well approximated by the interaction of outer shells. For the two and three-body exchange energies this approximation is reliable only in the region of small orbital overlap. It has also been found that the three-body contribution to the interaction energy is considerably greater than in the case of the interaction of helium atoms. |
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