Theoretical study of the electronic excited states of tetracyanoethylene and its radical anion.
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.
Milián
Begoña
B
Departament de Química Física, Institut de Ciència Molecular, Universität de València, Dr. Moliner, 50, 46100 Burjassot, València, Spain.
Pou-Amérigo
Rosendo
R
Merchán
Manuela
M
Ortí
Enrique
E