title: Low-lying excited-states of 5-benzyluracil.
abstract: A numerical study is reported concerning the first and second singlet excited-states of 5-benzyluracil using the multireference self-consistent field (state-averaged CASSCF) method. The vertical excitation energies of low-lying excited-states were characterized using the SA-CASSCF method, as well as using higher-level methods, such as CASPT2, MRCI and EOM-CCSD. The local minima and conical intersections found on the potential energy surfaces (PESs) were characterized in terms of molecular geometry and natural population analysis. Different relaxation pathways on the PESs are identified and discussed by comparing with the similar pathways found for the individual monomers of uracil and benzene. The molecule can be thought of as a model system for the study of crosslink reaction between DNA and proteins induced by UV light.
authors.affiliation: Dipartimento di Scienze Fisiche, Università di Napoli Federico II, Napoli, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Micciarelli
authors.forename: Carlo
authors.initials: C
authors.lastname: Altucci
authors.forename: Bartolomeo
authors.initials: B
authors.lastname: Della Ventura
authors.forename: Raffaele
authors.initials: R
authors.lastname: Velotta
authors.forename: Valer
authors.initials: V
authors.lastname: Toşa
authors.forename: Adán B Gónzalez
authors.initials: AB
authors.lastname: Pérez
authors.forename: Martin Pérez
authors.initials: MP
authors.lastname: Rodríguez
authors.forename: Angel R
authors.initials: AR
authors.lastname: de Lera
authors.forename: Attila
authors.initials: A
authors.lastname: Bende
mesh_terms: D001554:Benzene / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics; D014498:Uracil / Q000031:analogs & derivatives* / Q000737:chemistry*
chemical_list: C403911:5-benzyluracil; D014498:Uracil; D001554:Benzene