Parameters of average molecular polarizability in the MNDO, AM1 and PM3 methods

Abstract

Atomic correction parameters of average molecular polarizability were determined for 16 chemical elements in the MNDO method, 13 in the AM1 method and 15 in the PM3 method using experimental polarizability data of more than 230 molecules. The above 16 elements include Li, Be, B, P, Sn and Hg whose experimental data are limited, but we tried to obtain their correction parameters for applying to a variety of molecules. The corrected polarizabilities obtained are almost in good agreement with the experimental ones. To evaluate the parameters, we calculated corrected polarizability values for molecules having multiple experimental polarizability values and those having only a theoretical polarizability. We examined 371 molecules in total.