Polarizabilities of azabenzenes

This paper presents static polarizabilities, polarizability anisotropies, second hyperpolarizabilities, and an analysis of the vibrational effects for these polarizabilities of azabenzenes calculated in the framework of density functional theory. All molecular geometries were fully optimized. The calculations of the polarizabilities and second hyperpolarizabilities have been performed using a finite field approach implemented in the density functional program ALLCHEM. The calculations were of all- electron type using a local exchange-correlation functional. The calculated polarizabilities are in excellent quantitative agreement with available experimental data. The effect of the replacement of CH groups by N atoms is discussed. (C) 2000 American Institute of Physics. [S0021-9606(00)01713-X].