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

• Published in: Japanese Journal of Applied Physics Vol. 40; no. 8R; p. 4829
• Main Authors: Yamada, Kotaro, Saiki, Atsushi, Sakaue, Hiroyuki, Shingubara, Shoso, Takayuki Takahagi, Takayuki Takahagi
• Format: Journal Article
• Language: English
• Published: 01-08-2001
• ISSN: 0021-4922; 1347-4065
• DOI: 10.1143/JJAP.40.4829

We studied a method for estimating a dielectric constant due to electronic polarization
ε
(e)
using a semiempirical molecular orbital method. Using Clausius–Mosotti's relation,
ε
(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
ε
(e)
calc
were compared with experimental data
ε
exp
, which were equal to the square of the refractive index, and we found a linear relationship represented by
ε
exp
=0.92
ε
(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.