Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution.
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 definition of the quantum center, i.e. the portion of the system explicitly treated quantum mechanically, PMM provides rather good results. This paper further confirms 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.
Zazza
Costantino
C
Consorzio Interuniversitario per le Applicazioni di Supercalcolo per Università e Ricerca (CASPUR), via dei Tizii 6b, 00185, Roma, Italy.
Amadei
Andrea
A
Sanna
Nico
N
Grandi
Andrea
A
Chillemi
Giovanni
G
Di Nola
Alfredo
A
D'Abramo
Marco
M
Aschi
Massimiliano
M
D008433:Mathematics; D000432:Methanol; D008962:Models, Theoretical; D012996:Solutions; D013056:Spectrophotometry, Ultraviolet; D013816:Thermodynamics; D014227:Triazines / Q000737:chemistry*; D014498:Uracil / Q000737:chemistry*
D012996:Solutions; D014227:Triazines; D014498:Uracil; D000432:Methanol