Knowledge Bank

We have recently extended the atom-dipole interaction $model1$ for molecular optical properties to permit evaluation of Raman circular intensity differentials. Optimized atomic polarizabilities and their optimized derivatives along with our previously reported force fields were utilized to predict the Raman circular intensity differentials of HCBrClF. In addition, a numerical approach was applied to simple molecular segments. Results were obtained which are similar to those of a formalistic two group model where comparisons are possible. We will discuss the methodology, its general utility, and some of the results obtained.