Dimerization of Water Molecules. Modeling of the Attractive Part of the Interparticle Potential in the Multipole Approximation

  • P. V. Makhlaichuk I.I. Mechnikov Odesa National University, Dept. of Theoretical Physics
  • M. P. Malomuzh I.I. Mechnikov Odesa National University, Dept. of Theoretical Physics
  • I. V. Zhyganiuk I.I. Mechnikov Odesa National University, Dept. of Theoretical Physics
Keywords: water dimer, multipole interaction potential, dipole moment, quadrupole moment, hydrogen bond

Abstract

The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupole–quadrupole and dipole–octupole terms. All main equilibrium parameters of the dimer are obtained: its geometry, ground-state energy, dipole and quadrupole moments, vibration frequencies, etc. They are thoroughly compared with those obtained in quantum chemical calculations and from spectroscopic data. The efficiency of the present model potentials is discussed. A new viewpoint on the nature of the hydrogen bond is presented. The results of studies are thoroughly compared with the spectroscopic and computer simulation data.

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Published
2018-10-06
How to Cite
Makhlaichuk, P., Malomuzh, M., & Zhyganiuk, I. (2018). Dimerization of Water Molecules. Modeling of the Attractive Part of the Interparticle Potential in the Multipole Approximation. Ukrainian Journal of Physics, 58(3), 278. https://doi.org/10.15407/ujpe58.03.0278
Section
General problems of theoretical physics