The Polarizability of Polyaromatic Hydrocarbons

In view of the discussion of magnetizabilities and polarizabilities we have presented for the alkanes in the previous sections, let us finally compare the polarizability and magnetizability of some polyaromatic hydrocarbons. In Table 3, the polarizability and magnetizability components are listed for a representative set of aromatic systems. Not surprisingly, all three components increase with the size of the system. For the polarizability, the increase is most pronounced along the x axis—that is, along the main 

In the present paper, we have discussed the ab-initio evaluation of the static polarizabilities and magnetizabilities of molecular systems, with emphasis on the principles underlying such calculations. With the recent widespread availability of powerful computers, these second-order molecular properties may nowadays be calculated a priori for large molecular systems, allowing us to explore, for instance, the relationship between the properties and molecular structure. Such calculations complement the experimental work in the area and may help in reassessing and improving on the empirical schemes 

Pauling s Legacy Modem Modelling of the Chemical Bond 189 

Theoretical and Computational Chemistry, Vol. 6 1999 Elsevier Science B.V. All rights reserved. 

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