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Analysis of the interaction energy in the Cu+-H2O and Cl−-H2O systems, with CP corrections to the BSSE of the separate terms, and MC simulations of the aqueous systems with and without CP corrections

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Abstract

The interaction energyΔE of the systems Cu+-H2O and Cl−-H2O has been computed over a wide range of distances and orientations with the MINI-1 basis set in the SCF approximation. The interaction energy has been decomposed according to the Kitaura-Morokuma scheme, with and without counterpoise (CP) corrections to the basis set superposition error. The importance of this correction is analysed by its effect upon Monte Carlo calculations of the Cu+-water and Cl−-water systems, using two-body potentials without and with CP corrections. The effect of CP corrections on theΔE analysis is similar to that found in other systems of analogous composition (of the general type ion plus neutral ligands), but with significant differences in the details. The effect of the CP corrections to the interaction potential, and then on the results of the Monte Carlo simulations, is small for the Cu+ ion, but remarkable for the Cl− ion.

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Authors and Affiliations

  1. Departamento de Química, Faculdade de Ciências do Porto, 4000, Porto, Portugal

    M. Natália, D. S. Cordeiro & José A. N. F. Gomes

  2. Istituto di Chimica Fisica, Università di Parma, Viale delle Scienze 7, I-43100, Parma, Italia

    Roberto Cammi

  3. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, I-56126, Pisa, Italia

    Jacopo Tomasi

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  1. M. Natália
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  2. D. S. Cordeiro
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  3. Roberto Cammi
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  4. José A. N. F. Gomes
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  5. Jacopo Tomasi
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Natália, M., Cordeiro, D.S., Cammi, R. et al. Analysis of the interaction energy in the Cu+-H2O and Cl−-H2O systems, with CP corrections to the BSSE of the separate terms, and MC simulations of the aqueous systems with and without CP corrections. Theoret. Chim. Acta 82, 165–187 (1992). https://doi.org/10.1007/BF01113250

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  • DOI: https://doi.org/10.1007/BF01113250

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