Showing papers by "Hiroyuki A. Sakaue published in 2001"

Study of a Dielectric Constant Due to Electronic Polarization Using a Semiempirical Molecular Orbital Method I

Abstract: We studied a method for estimating a dielectric constant due to electronic polarization e(e) using a semiempirical molecular orbital method. Using Clausius–Mosotti's relation, e(e) values of 350 organic compounds were calculated using electronic polarizability which was calculated using the modified neglect of diatomic overlap (MNDO) method and experimental density. The calculated dielectric constants e(e)calc were compared with experimental data eexp, which were equal to the square of the refractive index, and we found a linear relationship represented by eexp=0.92 e(e)calc+0.14. We estimated the dielectric constant using the above relationship for several polymer materials and found a close agreement with the experimental data. It is concluded that this relationship is useful in estimating the experimental dielectric constant due to electronic polarization.