10.
Ferreira  M. M. C., Suto E., “Atomic polar tensor transferability and atomic charges in the fluoromethane series”. J. Phys. Chem., 96(22), 8844-8849 (Oct 1992).
[Article in section: Structure, Bonding, and Quantum Chemistry.]
 

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 contributions 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 expression for the atomic charge is obtained on the basis of this proposed charge-charge
flux model. The defined atomic charge is 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.
 

Keywords.
 

Keywords Plus.
Vibrational Intensities; Infrared Intensities; Dipole Moment; Methanes.