Theoretical study of the electronic excited states of tetracyanoethylene and its radical anion. |
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| Authors: | Bego?a Milián Rosendo Pou-Amérigo Manuela Merchán Enrique Ortí |
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| Affiliation: | Departament de Química Física, Institut de Ciència Molecular, Universit?t de València, Dr. Moliner, 50, 46100 Burjassot, València, Spain. |
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| 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. |
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| Keywords: | ab initio calculations electronic structure excited states organocyanide compounds radical ions |
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