Dipole field tensor

The method of Thole was developed with the help of the induced dipole formulation, when all dipoles interact through the dipole field tensor. The modification introduced by Thole consisted in changing the dipole field tensor ... 

A large number of polarizable models have been developed for water, many of them with one polarizable site (with a = 1.44 A ) on or near the oxygen position. For these models, the polarizable sites do not typically get close enough for polarization catastrophes (4aa) = 1.4 A, see comments after Eq. [16], so screening is not as necessary as it would be if polarization sites were on all atoms. However, some water models with a single polarizable site do screen the dipole field tensor. Another model for water places polarizable sites on bonds. Other polarizable models have been used for monatomic ions and used no screening of T or gO 15,16,27,34 Polarizable models have been developed for proteins as well, by Warshel and co-workers (with screening of T but not and by Wodak and... 

Mkadmh et have proposed an atom additive model to compute the static average molecular polarizabilities. First, the molecular polarizabilities of a learning set of molecules was calculated by means of the modified Thole dipole field tensor, an evolution of the point induced dipole due to Silber-stein. Values of linear screening factors were optimized to achieve minimum deviation from experimental polarizabilities and thus isotropic polarizabilities of C, H, O, N, and S were estimated in order to be applied in a simple additive model to calculate the average molecular polarizabilities of a vast number of molecules. Excellent correlations between the computed polarizability values and the experimental ones in all of the investigated groups have been achieved. 

Ty is the induced dipole field tensor and pg and (g = 1 to N) are column vectors. The last term in Eq. (9.54) accounts for the contribution of the induced dipole fields to die overall field strength. In explicit form die dipole field tensor Ty is given by [289]... 

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