A NEW PARTITION OF THE ATOMIC POLAR TENSOR - THE BENZENE MOLECULE

Gradient corrected exchange-correlation functional (BLYP) gives excell ent predictions of the dipole moment derivatives and IR intensities of benzene. A new partition, generalized charge-charge flux overlap (GCC FO) analysis of the atomic polar tensor (APT) has been proposed based on Cioslowski's generalized APT and compared with CCFO. The GCCFO show s near independence on the choice of the basis sets. There is no quali tative difference between the APT for the in plane and the out of plan e modes, as would be required by the rehybridization moment model. The purely quantum mechanical overlap term is too large to be neglected.