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RESEARCH PRODUCT
Charge transfer states of C2 in Kr clusters
Henrik KunttuJussi ElorantaSteven L. Fiedlersubject
DipoleDIISTransfer (group theory)Absorption spectroscopyChemistryExcited stateAb initioUv spectrumGeneral Physics and AstronomyCharge (physics)Physical and Theoretical ChemistryAtomic physicsdescription
Abstract Ab initio and diatomics-in-ionic-systems (DIIS) calculations are carried out for the C 2 –Kr pair and C 2 –Kr n clusters, respectively. Energetics and transition dipole moments between the ground and excited states are obtained from the calculations. This data is then used to predict the UV charge transfer absorption spectrum of C 2 embedded in Kr n clusters with n = 1, 12, and 224. The results reveal discrete structure in the computed UV spectrum, which is mainly related to the spin–orbit splitting of Kr + .
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-12-01 | Chemical Physics |