6533b7defe1ef96bd1276635
RESEARCH PRODUCT
On the intrinsic population of the lowest triplet state of uracil
Luis Serrano-andrésRemedios González-luqueTeresa ClimentManuela Merchánsubject
education.field_of_studyChemistryPopulationGeneral Physics and AstronomyQuantum yieldState (functional analysis)WavelengthIntersystem crossingSinglet fissionSinglet statePhysical and Theoretical ChemistryAtomic physicsTriplet stateeducationdescription
Abstract From CASPT2//CASSCF quantum-chemical computations it is determined that the lowest triplet state of uracil can be efficiently populated from the initially activated singlet manifold through respective singlet–triplet crossings of the singlet state with the low-lying 3nπ∗ state at 4.6 eV and with the lowest 3ππ∗ state at 4.2 eV located along the minimum energy path of the low-lying 1ππ∗ state. Large spin–orbit coupling elements predict, in particular for the former case, efficient intersystem crossing processes. The wavelength dependence measured for the triplet quantum yield can be explained by the location of the singlet–triplet crossing regions.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-06-01 | Chemical Physics Letters |