6533b82dfe1ef96bd1291d5d

RESEARCH PRODUCT

Theoretical Study of the Electronic Excited States of Tetracyanoethylene and Its Radical Anion

Manuela MerchánBegoña MiliánEnrique OrtíRosendo Pou-amérigo

subject

Absorption spectroscopyElectronic structureTetracyanoethyleneMolecular physicsAtomic and Molecular Physics and OpticsBond lengthchemistry.chemical_compoundchemistryAb initio quantum chemistry methodsComputational chemistryExcited stateElectron affinityPhysics::Chemical PhysicsPhysical and Theoretical ChemistrySpectroscopy

description

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.

yearjournalcountryeditionlanguage
2005-03-04ChemPhysChem
https://doi.org/10.1002/cphc.200400464