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Lattice Vibrations of V 2 O 5 . Calculation of Normal Vibrations in a Urey‐Bradley Force Field
Author(s) -
Clauws P.,
Broeckx J.,
Vennik J.
Publication year - 1985
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.2221310207
Subject(s) - force constant , vibration , infrared , raman spectroscopy , force field (fiction) , normal mode , lattice vibration , infrared spectroscopy , lattice (music) , physics , atomic physics , chemistry , nuclear magnetic resonance , molecular physics , condensed matter physics , phonon , quantum mechanics , molecule , acoustics
A normal coordinate analysis of the vibration spectrum of crystalline V 2 O 5 is carried out in the assumption of a Urey‐Bradley force field. The calculated frequencies are adjusted to 29 experimental infrared and Raman frequencies by an automatic force constant refinement program. Analysis of the potential energy distribution and the atomic displacements allows the classification of the modes into nine types of oxygen vibrations and three types of chain modes. A discussion is given of effective charges and infrared intensities. An assignment of the infrared spectrum of polycrystalline V 2 O 5 is added.