Potential in the Multipole Approximation

Makhlaichuk, P.V.; Malomuzh, M.P.; Zhyganiuk, I.V.

doi:10.15407/ujpe58.03.0278

Cited by 11 publications

(8 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…At the same time, the hydrogen bond energy, as a rule (see work [49]), is associated with the sum of two last terms,…”

Section: Discussion Of the Results Obtainedmentioning

confidence: 99%

“…Sokolov was the first who attracted attention to this fact for the first time [1]. In order to estimate the irreducible contribution to the hydrogen bond energy, the following approach was proposed in work [49]. From the conventional viewpoint, the ground state energy of a water dimer is determined by the "hydrogen bond" energy E H (r d , Ω d ), where the subscript d indicates that the distance between the oxygen atoms of two water molecules and the angle values correspond to the dimer configuration.…”

Section: Discussion Of the Results Obtainedmentioning

confidence: 99%

“…(18) that describes the component emerging owing to the overlapping of electron shells in water molecules. In work [49], the intermolecular potential Φ(r, Ω) was simulated by the generalized Stillinger-David potential Φ GSD (r), so that…”

Section: Discussion Of the Results Obtainedmentioning

confidence: 99%

See 2 more Smart Citations

Physical Nature of Hydrogen Bond

Zhyganiuk

Malomuzh

2015

Ukr. J. Phys.

Self Cite

View full text Add to dashboard Cite

PHYSICAL NATURE OF HYDROGEN BOND PACS 82.30.RsThe physical nature and the correct definition of hydrogen bond (H-bond) are considered. The influence of H-bonds on the thermodynamic, kinetic, and spectroscopic properties of water is analyzed. The conventional model of H-bonds as sharply directed and saturated bridges between water molecules is incompatible with the behavior of the specific volume, evaporation heat, and self-diffusion and kinematic shear viscosity coefficients of water. On the other hand, it is shown that the variation of the dipole moment of a water molecule and the frequency shift of valence vibrations of a hydroxyl group can be totally explained in the framework of the electrostatic model of H-bond. At the same time, the temperature dependences of the heat capacity of water in the liquid and vapor states clearly testify to the existence of weak H-bonds. The analysis of a water dimer shows that the contribution of weak H-bonds to its ground state energy is approximately 4-5 times lower in comparison with the energy of electrostatic interaction between water molecules. A conclusion is made that H-bonds have the same nature in all other cases where they occur.K e y w o r d s: hydrogen valence vibrations of a water molecule, frequency shift, hydrogen bond, electrostatic origin.The hydrogen bond is a phlogiston of the 20-th century. L. BULAVIN

show abstract

“…At the same time, the hydrogen bond energy, as a rule (see work [49]), is associated with the sum of two last terms,…”

Section: Discussion Of the Results Obtainedmentioning

confidence: 99%

Section: Discussion Of the Results Obtainedmentioning

confidence: 99%

See 1 more Smart Citation

Physical Nature of Hydrogen Bond

Zhyganiuk

Malomuzh

2015

Ukr. J. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…MALOMUZH, 2014 It is conventionally considered that the frequency shift of longitudinal vibrations in the O-H complex results from the formation of a hydrogen bond with the energy ε H ≈ 10 k B T m , where T m is the ice melting temperature. However, the hydrogen bond concept invokes a lot of critical remarks [10][11][12][13][14]. On the one hand, the hydrogen bond is assumed to have a quantum-mechanical origin associated with a substantial overlapping of electron shells in the water molecule [15].…”

Section: Introductionmentioning

confidence: 99%

“…Namely, the latter is almost twice as high as the heat capacity of hydrogen sulfide, its nearest homolog. The solution of this paradox was presented in works [14,24]. In particular, the interaction potential between two water molecules includes also the component Φ H (q 1 , q 2 ) corresponding to the energy of the irreducible hydrogen bond.…”

Section: Introductionmentioning

confidence: 99%

Nature of the Frequency Shift of Hydrogen Valence Vibrations in Water Molecules

Zhyganiuk

Malomuzh

2014

Ukr. J. Phys.

Self Cite

View full text Add to dashboard Cite

The physical nature of a frequency shift of hydrogen valence vibrations in a water molecule due to its interaction with neighbor molecules has been studied. Electrostatic forces connected with the multipole moments of molecules are supposed to give a dominating contribution to the intermolecular interaction. The frequency shift was calculated in the case where two neighbor molecules form a dimer. The obtained result is in qualitative agreement with the frequency shifts observed for water vapor, hexagonal ice, and liquid water, as well as for aqueous solutions of alcohols. This fact testifies to the electrostatic nature of H-bonds used to describe both the specific features of the intermolecular interaction in water and the macroscopic properties of the latter. K e y w o r d s: frequency shift, hydrogen valence vibrations, electrostatic models of water molecule, dimer.

show abstract