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Electronic Structure of the Ground and Excited States of β‐Carboline
Author(s) -
Pérez Mondéjar Vicente,
García Cuesta Inmaculada,
Lazzeretti Paolo,
SánchezMarín José,
Sánchez de Merás Alfredo
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200700750
Subject(s) - excited state , chemistry , excitation , singlet state , atomic physics , spectral line , electronic structure , formalism (music) , excited electronic state , cluster (spacecraft) , cationic polymerization , molecular physics , coupled cluster , computational chemistry , molecule , physics , quantum mechanics , organic chemistry , art , musical , computer science , programming language , visual arts
Coupled‐cluster calculations are used to compute the energy of conversion between the neutral and the zwitterionic forms of β‐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.