PROGRAMS FOR CALCULATING RELATIVE INTENSITIES IN THE VIBRATIONAL STRUCTURE OF ELECTRONIC BAND SYSTEMS

Source-deck listings of two computer programs are given for the calculation of relative intensities in the vibrational structure of an electronic transition. The first program finds turning points of an electronic potentialenergy curve by direct numerical evaluation of the Klein action integrals in the RKR procedure. The second program uses these turnlng points to construct an effective potential for the molecule with rotational quantum number J. The radial Schrodinger equation then is solved for this potential to yield vibrational-rotational wavefunctions from which the program calculates Franck- Condon factors, rcentroids, and relative intensities. Sample input and output are included. (auth