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Decomposition of the interaction energy between metal cations and water or ammonia with inclusion of counterpoise corrections to the interaction energy terms

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Summary

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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Authors and Affiliations

  1. Instituto di Chimica Fisica, Universitá di Parma, Viale delle Scienze 8, I-43100, Parma, Italy

    Roberto Cammi

  2. Sektion Biowissenschaften, Karl Marx Universität Leipzig, Talstrasse 33, DDR-7010, Leipzig, German Democratic Republic

    Hans-Jörg Hofmann

  3. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, I-56100, Pisa, Italy

    Jacopo Tomasi

Authors
  1. Roberto Cammi
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  2. Hans-Jörg Hofmann
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  3. Jacopo Tomasi
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Cammi, R., Hofmann, HJ. & Tomasi, J. Decomposition of the interaction energy between metal cations and water or ammonia with inclusion of counterpoise corrections to the interaction energy terms. Theoret. Chim. Acta 76, 297–313 (1989). https://doi.org/10.1007/BF00529931

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  • DOI: https://doi.org/10.1007/BF00529931

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