Rehybridization model for the interpretation of infrared band intensities

Abstract

When a molecule vibrates, the charge distribution “reorganize” itself to accompany the vibrations. In this study these reorganization effects, previously sub-divided into contributions from rehybridization, electronic drift and overlap, are lumped together as a “rehybridization” effect. On this basis a new approach, called the rehybridization model, is developed for the interpretation of infrared band intensities. This model is based entirely on the use of experimental data.

As examples the static and rehybridization polar parameters of the water and formaldehyde molecules are calculated.