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Modelling of potentials for interparticle interactions between methanol molecules
Peculiarities of interparticle interactions between methanol molecules in the
methanol vapor are investigated. The bare potential is considered as a sum of
repulsive, dispersive and electrostatic forces. It is supposed that H-bond is
of electrostatic nature (the irreducible contribution caused by overlapping of
electronic shells is unessential). The dispersive interaction is approximated
with London's formula, the electrostatic interaction is modelled by a multipole
expansion up to dipole-octupole contribution. The multipole moments are assumed
to be equal to their experimental values or to quantum chemical calculations.
The repulsion is modelled by power potential, whose parameters are fitted to
the second virial coefficient and to the parameters of dimers. Along with the
bare potential, the averaged potential of interparticle interaction is
analyzed. It is shown that the repulsive potential has an exponent . The
multipole potential, presented in this paper, is scrupulously compared with the
potential known as the OPLS.Comment: 10 pages, 4 figures, 8 table
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