Atomic polar tensor transferability and atomic charges in the fluoromethane series CHxF4-x

Abstract

The atomic polar tensors (APT) of the fluorine and hydrogen atoms for the fluoromethanes are calculated and analyzed with respect to the charge, charge flux, and atomic and homopolar dipole fluxes. Their atomic and bonding contribution are used to discuss the transference of the fluorine and hydrogen APT among these molecules. The contributions of the APT can be written as the sum of a charge and a charge flux tensor leading to a charge-charge flux model. A novel expressive for the atomic charge is obtained on the basis of this proposed charge-charge flux model. The defined atomic charge a calculated for both atoms for this series of molecules. The calculated hydrogen atomic charges vary similarly to the respective equilibrium charges obtained experimentally but in the opposite direction of the Mulliken charges. 15 refs., 1 fig., 8 tabs.