Interpretation of infrared intensities based on the atomic polar tensor partition. The ROH molecules (R = H, CH 3, NH 2, OH, F)

Abstract

The Atomic Polar Tensors (APT) of the H atom for ROH molecules where R = H, CH 3, NH 2, HO and F, are calculated by the ab initio method using the 4–31 G basis set. The results are interpreted in terms of the charge, charge-flux, atomic dipole flux and homopolar dipole flux contributions.