METHOD OF CALCULATING BAND SHAPE FOR MOLECULAR ELECTRONIC-SPECTRA

A method for approximating the band shape of molecular electronic tran sitions based on a single geometric configuration is described. The ba nd shape is modeled using an empirical parameter to estimate the width at half-height for each transition. Ln addition to generating a shape for allowed transitions, a procedure is developed for approximating t he oscillator strength for the symmetry forbidden bands. The results o btained using these two approximations are then compared with experime ntal spectra and to the results obtained from stochastic methods for s imple organic molecules, such as benzene, naphthalene, and the diazobe nzenes. (C) 1998 John Wiley & Sons, Inc.