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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 42, 1981 - Issue 4
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Original Articles

Many-body contributions to the intermolecular potential in alkali halide crystals and clusters

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Pages 747-755 | Received 09 Oct 1980, Accepted 19 Nov 1980, Published online: 23 Aug 2006
 

Abstract

SCFMO calculations have been made on lithium fluoride clusters both within the crystal and as isolated species. Calculations have been made with different bases in order to separate exchange, charge-transfer and induction energies. Calculations confirm the conclusion from perturbation theory that charge-transfer is an important contribution to three-body energies and gives a small four-body energy. The three-body energies in the crystal environment are much smaller than for the isolated clusters.

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