Polarizabilities of azabenzenes

This paper presents static polarizabilities, polarizability anisotropies, s econd hyperpolarizabilities, and an analysis of the vibrational effects for these polarizabilities of azabenzenes calculated in the framework of densi ty functional theory. All molecular geometries were fully optimized. The ca lculations of the polarizabilities and second hyperpolarizabilities have be en performed using a finite field approach implemented in the density funct ional 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 e ffect of the replacement of CH groups by N atoms is discussed. (C) 2000 Ame rican Institute of Physics. [S0021-9606(00)01713-X].