Abstract
The static polarizability properties and the Raman-scattering intensities in molecular (Formula presented) and (Formula presented) are found to be well reproduced by a bond polarizability model with parameters similar to those obtained from studies of hydrocarbons. For the Raman spectrum of (Formula presented) with off-resonance infrared laser excitation, a fit using first-principles vibrational eigenvectors yields (Formula presented)-(Formula presented)=2.30 A(Formula presented), 2(Formula presented)+(Formula presented)=2.30 A(Formula presented), (Formula presented)-(Formula presented)=1.28 A(Formula presented) for single bonds and (Formula presented)-(Formula presented)=2.60 A(Formula presented), 2(Formula presented)+(Formula presented)=7.55 A(Formula presented), (Formula presented)-(Formula presented)=0.32 A(Formula presented) for double bonds, with ((Formula presented)-(Formula presented)) for the single bond arbitrarily set equal to its value in ethane, namely, 1.28 A(Formula presented). The transferability of these parameters to (Formula presented) is discussed in detail.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 13106-13114 |
| Number of pages | 9 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 53 |
| Issue number | 19 |
| DOIs | |
| State | Published - 1996 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics