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P0577 ACCOUNTING OF THE DISPERSION INTERACTION IN CALCULATIONS OF MULTIDIMENSIONAL POTENTIAL ENERGY SURFACES FOR HYDROGEN-BONDED COMPLEXES

1. Advanced Methodologies for Matter Characterization and better Knowledge

#P0577

G. Pitsevich 1,*, E. Shalamberydze 2,*, E. Kozlovskaya 1, A. Urban 1

1Faculty of Physics, Belarusian State University - Minsk (Belarus), 2LINLINE Medical Systems - Minsk (Belarus)

*Corresponding author(s). Email: pitsevich@bsu.by (G. Pitsevich) Email: elena.shalamberydze.93@gmail.com (E. Shalamberydze)

Abstract

Recently methods taking into account intermolecular dispersion interaction have been actively developed. They are designed to improve structural, energy, and other parameters calculation accuracy in the framework of DFT methods for complexes, clusters, and within the environmental characteristics. In literature it has been noted that the accounting of the dispersion interaction makes it possible to estimate intermolecular forces, dissociation energies of clusters and complexes as well as their geometric parameters more accurately. However, so far not enough attention has been paid to the question of how the accounting of the dispersion interaction affects the vibrational frequencies accuracy for molecules and complexes calculated in harmonic approximation. It may safely be said that up to date there are no works in literature where a systematic analysis of the dispersion interaction contribution to the IR spectra calculations in anharmonic approximation, as well as to the multidimensional potential energy surfaces (PES) calculations in the framework of DFT methods, is performed. In this sense complexes and clusters with hydrogen bonds are of particular interest. The latter play a fundamental role in birth, existence and evolution of life on our planet. In this paper we perform the analysis of the dispersion interaction contribution to PES relief formation due to the donor hydrogen atom displacement in the water dimer. Comparison of the results obtained with the usage of B3LYP, B2PLYP, mPW2PLYP, wB97X and B3LYP-D3, B2PLYPD, mPW2PLYPD, wB97XD approximations allowed us to establish how the dispersion interaction influence on PES and donor hydroxyl group vibrational frequencies calculations [1]. Systematic calculations of the water dimer IR spectra in the anharmonic approximation using above mentioned density functionals and two basis sets (cc-pVTZ and acc-pVTZ) were carried out for the first time. In addition calculation results obtained using M06-2X, MN15, APF and APFD density functionals were analyzed.

This work was supported by MOST foundation (EU funded project for enhancing professional contacts between Belarus and the EU).

References

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[1] G.A. Pitsevich, A.E. Malevich, E.N. Kozlovskaya, V. Sablinskas, V. Balevicius. Anharmonicity of the Bonded O-H Group Vibrations in Watre Dimer. DFT Study Including Dispersion Interaction. J.Mol.Liq., 277 (2019) 269-279. Keyword 1 spectroscopy Keyword 2 hydrogen bond Keyword 3 dispersion interaction Keyword 4 water dimer