title: Electronic structure of the ground and excited states of beta-carboline.
abstract: Coupled-cluster calculations are used to compute the energy of conversion between the neutral and the zwitterionic forms of beta-carboline. The stability of the different species is discussed in terms of charge separation and aromatic character, which is related to magnetic criteria. By means of a linear response formalism the vertical excitation energies and oscillator strengths of the lowest singlet states of both structures as well as of the cationic species are determined. General agreement of the relative position and intensity of the different peaks with experimental data is achieved, but the overall spectra are slightly displaced because of solvent effects.
authors: Instituto de Ciencia Molecular, Universidad de Valencia, P.O. Box 22085, 46071 Valencia, Spain.
authors: Vicente
authors: V
authors: Pérez Mondéjar
authors: Inmaculada
authors: I
authors: García Cuesta
authors: Paolo
authors: P
authors: Lazzeretti
authors: José
authors: J
authors: Sánchez-Marín
authors: Alfredo
authors: A
authors: Sánchez de Merás
mesh_terms: D002243:Carbolines / Q000737:chemistry*; D004583:Electrons; D008280:Magnetics; D008958:Models, Molecular; D015394:Molecular Structure; D013057:Spectrum Analysis
chemical_list: D002243:Carbolines