Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution
Costantino Zazza, Andrea Amadei, Nico Sanna, Andrea Grandi, Giovanni Chillemi, Alfredo Di Nola, Marco D'Abramo and Massimiliano Aschi*

Received 4th November 2005, Accepted 8th February 2006

FULL TEXT

Assessment of the perturbed matrix method (PMM) ability in reproducing valence UV absorption spectra is carried out on two model systems: 1,2,3-triazine in methanol solution and uracil in water solution. Results show that even using the simplest de nition of the quantum center, i.e. the portion of the system explicitly treated quantum mechanically, PMM provides rather good results. This paper further con rms the possibility of using PMM as a theoretical computational tool, complementary to other methodologies, for addressing the electronic properties in molecular systems of high complexity.