title: Theoretical study of the electronic excited states of tetracyanoethylene and its radical anion.
abstract: The low-lying electronic states of tetracyanoethylene (TCNE) and its radical anion were studied using multiconfigurational second-order perturbation theory (CASPT2) and extended atomic natural orbital (ANO) basis sets. The results obtained yield a full interpretation of the electronic absorption spectra, explain the spectral changes undergone upon reduction, give support to the occurrence of a bound excited state for the anionic species, and provide valuable information for the rationalization of the experimental data obtained with electron transmission spectroscopy.
authors.affiliation: Departament de Química Física, Institut de Ciència Molecular, Universität de València, Dr. Moliner, 50, 46100 Burjassot, València, Spain.
authors.forename: Begoña
authors.initials: B
authors.lastname: Milián
authors.forename: Rosendo
authors.initials: R
authors.lastname: Pou-Amérigo
authors.forename: Manuela
authors.initials: M
authors.lastname: Merchán
authors.forename: Enrique
authors.initials: E
authors.lastname: Ortí