Abstract
Ab initio calculations for complexes of some metal cations (Li+, Na+, Be2+, Mg2+, Zn2+, Al3+) with water or ammonia as ligands were performed employing the MINI-1 basis set. The counterpoise-corrected components of the interaction energy were analyzed as a function of the intersystem distance. Results are compared with the corresponding 4-31G and 6-31G* data for the Li+ and Be2+ complexes. The analysis contributes to both an evaluation of the quantum chemical description and a general understanding of this type of interaction.
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