Semi-empirical calculations for the optimization of microlithographic materials and processes

The methods derived from computational chemistry in both its two embodiments, i.e. quantum mechanics and molecular mechanics, have been sporadically used for the understanding the photochemical processes and materials-related properties. The usage of computational chemistry was hampered by the available computer power and -- to a lesser extent -- by availability of algorithms and methods. Presently, computational chemistry is a maturer field, with applications in materials science abundant. This contribution presents an example where semiempirical quantum mechanics methods has been used to estimate the molecular absorbance of a photolysis induced intermediate chemical species