New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes

Authors

  • Angelika Baranowska-Łączkowska,

    Corresponding author
    1. Institute of Physics, Kazimierz Wielki University, Plac Weyssenhoffa 11, PL-85072 Bydgoszcz, Poland
    • Institute of Physics, Kazimierz Wielki University, Plac Weyssenhoffa 11, PL-85072 Bydgoszcz, Poland
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  • Berta Fernández,

    Corresponding author
    1. Department of Physical Chemistry and Center for Research in Biological Chemistry and Molecular Materials (CIQUS), University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain
    • Department of Physical Chemistry and Center for Research in Biological Chemistry and Molecular Materials (CIQUS), University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain
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  • Robert Zaleśny

    1. Theoretical Chemistry Group, Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wyb. Wyspiańskiego 27, PL-50370 Wrocław, Poland
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Abstract

Interaction-induced static electric properties, that is, dipole moment, polarizability, and first hyperpolarizability, of the CO[BOND](HF)n and N2[BOND](HF)n, n = 1–9 hydrogen-bonded complexes are evaluated within the finite field approach using the Hartree–Fock, density functional theory, Møller–Plesset second-order perturbation theory, and coupled cluster methods, and the LPol-n (n = ds, dl, fs, fl) basis sets. To compare the performance of the different methods with respect to the increase of the complex size, we consider as model systems linear chains of the complexes. We analyze the results in terms of the many-body and cooperative effects. © 2012 Wiley Periodicals, Inc.

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