Search results for "Singlet state"
showing 3 items of 263 documents
Photoluminescence time decay of surface oxygen deficient centers in un‐doped and Ge‐doped silica
2005
We report a study of the emission decay from the singlet excited state of two fold coordinated Si and Ge centers stabilized on the surface of silica and Ge-doped silica. The PL lifetimes are of the order of nanoseconds and increase on decreasing the temperature. The results suggest that, for the surface centers, the phonon assisted intersystem-crossing process linking the excited states affects the decay rates, is effective down to low temperatures and is distributed because of the inhomogeneity of the defects. (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Electronic Structures and Molecular Properties of Chalcogen Nitrides Se2N2 and SeSN2
2006
The electronic structures and molecular properties of S2N2 as well as the currently unknown chalcogen nitrides Se2N2 and SeSN2 have been studied using various ab initio and density functional methods. All molecules share a qualitatively similar electronic structure and can be primarily described as 2π-electron aromatics having minor singlet diradical character of 6−8% that can be attributed solely to the nitrogen atoms. This diradical character is manifested in the prediction of their molecular properties, in which coupled cluster and multiconfigurational approaches, as well as density functional methods, show the best performance. The conventional ab initio methods RHF and MP2 completely f…
Theoretical Study of the Electronic Spectrum of trans-Stilbene
1997
The electronic spectrum of trans-stilbene in the energy range up to 6 eV has been studied using multiconfigurational second-order perturbation theory (CASPT2). The study includes a geometry determination of the ground state. In all, 12 singlet and one triplet excited states were studied. The calculated spectrum makes it possible to assign the valence excited singlet states corresponding to the three bands observed in the low-energy region of the one-photon absorption spectrum. The most intense feature of the calculated spectrum corresponds to the 11Ag → 21Bu transition at 4.07 eV. The weakly allowed 11Bu state was found 0.3 eV below 21Bu. Transition to the 31Ag state, computed at 4.95 eV, i…