chapter  4
38 Pages

Computational Molecular Photophysics

ByE. Fabiano

In this chapter we present an introductory overview of the basic

theoretical concepts of computational molecular photophysics.

First, the nature and properties of electronic excitations are

considered, with special attention to transition moments and

vibrational contributions. Then, the main photophysical processes

involving the electronic excited states are examined, focusing in

particular on nonradiative deactivation phenomena. Finally, we

present a brief review of computational methods commonly applied

for the description of molecular excitations. Special emphasis is

given to the configuration-interaction (CI) method and the time-

dependent density functional theory (TD-DFT), discussing some

technical details and outlining advantages and limitations.