THE THEORY OF VIBRATIONAL CIRCULAR DICHROISM. I. TECHNIQUES FOR THE CALCULATION OF ROTATIONAL STRENGTHS OF VIBRATIONAL TRANSITIONS

Abstract

The calculation of rotational strengths of vibrational transitions requires the evaluation of matrix elements of the electric and magnetic dipole-moment operators and, for this purpose, it is necessary first to solve the normal-coordinate problem. New techniques have been developed for the treatment of redundant coordinates and for the proper inclusion of linear force constants. These techniques are designed for use with a computer and are much simpler than many which have been used previously.