A NONADIABATIC SEMIEMPIRICAL METHOD FOR CALCULATING THE ELECTRON-VIBRATIONAL SPECTRA OF LARGE MOLECULES - A POSSIBLE APPROACH FOR FUTURE STUDIES

Possible ways of developing methods for calculating the electronic-oscillation absorption and luminescence spectra of large molecules are discussed. It is noted that the tranditional method based on the adiabatic approximation and on the notion of potential surfaces of the ground and excited electronic states with differing characteristics can be unpromising for very complex systems, and for creating the corresponding molecular fragments data banks. Thus, it may be more reasonable to develop the methods initially based on the non-adiabatic approach. A special system of parameters is proposed. © 1990.