IR spectra, calculated by the ion dynamics computer simulation method (IDCS), are presented for a variety of pair potential models of silica. A number of factors entering the determination of the reliability of the calculated spectral frequencies and line.shapes are investigated. Major differences are found between characteristic IR frequencies calculated from the different pair potentials, all of which give comparable radial distribution functions. All pair models have a common failing: they predict principal IR peak separations which are too small. We relate this finding to a common failure of pair models to account for the experimental intertetrahedral bond angle. The greater sensitivity to pair potential of the IR spectrum over radial distribution function is consistent with the proposed sensitivity series: structure < spectra < relaxation which may be associated with features of the potential which determine these different classes of properties.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Condensed Matter Physics
- Materials Chemistry