Based on bond angle an elementary atomic triad model is proposed for the estimation of atomic charge accumulation inside distorted selenium chains. The calculated charges applying this model are in a good correlation with charge accumulations on selenium atoms derived by the Hartree-Fock ab initio method. Using this model the distribution of atomic charge accumulation is estimated in amorphous selenium.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry