A new partition of the atomic polar tensor: the benzene molecule

Abstract

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