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Dynamical Properties of the Molecular Crystals with Electrostatic Interaction Taken into Account. Low Pressure Ice Phases (I h and I c )
Author(s) -
Belosludov V. R.,
Lavrentiev M. Yu.,
Syskin S. A.
Publication year - 1988
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221490114
Subject(s) - coulomb , atom (system on chip) , molecular dynamics , range (aeronautics) , matrix (chemical analysis) , physics , electrostatic interaction , electrostatics , atomic physics , chemistry , chemical physics , materials science , quantum mechanics , computer science , composite material , embedded system , electron , chromatography
Within the atom‐atom potential approximation including electrostatic interaction of charges localized on atoms, the dynamics of the molecular crystals is considered. Formulae determining some elements of the dynamical matrix are corrected and the dynamical properties of I h and I c ice phases are calculated. It is shown that taking into account the long‐range Coulomb interaction has an essential influence on vibrational frequencies and gives a possibility to describe the experimental data more precisely.