Research

June 1993

Time-dependent theoretical treatment of intervalance absorption spectra. Exact calculations in a one-dimensional model

Posted by David Talaga

Intervalance absorption spectra are calcd. and interpreted by using the time-dependent theory of spectroscopy and the Feit and Fleck method of numerically integrating the time-dependent Schroedinger equation. These methods give exact eigenvalues and eigenfunctions (within the constraints of the model and the numerical accuracy of the computer implementation). The results provide a new phys. picture of the absorption spectrum and emphasize that Born-Oppenheimer sepn. of electronic and vibrational wave functions does not apply to the problem. The details of the calcn. are discussed and interpreted. The exact calcn. is compared to results obtained in the adiabatic limit. The effect of the temp. on intervalence absorption spectra is discussed. Localization and delocalization are interpreted in terms of the eigenfunctions.