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Hydrogen-bonded and van der Waals complexes studied by a Gaussian density functional method. The case of (HF)2, ArHCl and Ar2HCl systems

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Summary

Linear combination of Gaussian-type orbitals local spin density calculations (LCGTO-LSD) have been performed to further test the applicability to the method of hydrogen-bonded and van der Waals systems. The calculated minimum energy structures and binding energies for the (HF)2, ArHCl and Ar2HCl complexes are presented. In addition, the harmonic vibrational frequencies are reported for (HF)2. The results show that by using nonlocal corrections and increasing the number of radial points in the grid, the calculated parameters are close to experimental ones and provide some encouraging evidence for the reliable use of density functional theory for these complex systems.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università della Calabria, I-87030, Arcavacata di Rende (CS), Italy

    Franca Mele, Tzonka Mineva, Nino Russo & Marirosa Toscano

Authors
  1. Franca Mele
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  2. Tzonka Mineva
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  3. Nino Russo
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  4. Marirosa Toscano
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Mele, F., Mineva, T., Russo, N. et al. Hydrogen-bonded and van der Waals complexes studied by a Gaussian density functional method. The case of (HF)2, ArHCl and Ar2HCl systems. Theoret. Chim. Acta 91, 169–177 (1995). https://doi.org/10.1007/BF01114984

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  • DOI: https://doi.org/10.1007/BF01114984

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