THEORETICAL INFRARED SPECTRUM OF A POLYATOMIC POINT DEFECT
Creators:Wilde, R. E.
MetadataShow full item record
Publisher:Ohio State University
A preliminary report of the progress made in calculating theoretical infrared spectra will be given. The system of interest is silane trapped as a point-defect impurity in rare-gas crystals. Computer programs have been developed for calculating the phonon-dispersion curves of the rare-gas crystals and for calculating the imperfect-crystal Green ‘s functions in a symmetry-adapted basis. All calculations are done in the irreducible 1/48 part of the first Brillouin zone. Calculations of infrared absorption coefficients are currently in progress. The theory and computational problems will be discussed.
Author Institution: Department of Chemistry, Texas Tech University
Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.