6533b871fe1ef96bd12d1c21
RESEARCH PRODUCT
Coupled cluster calculations of the vertical excitation energies of tetracyanoethylene
Alfredo Sánchez De MerásI. Garcı́a-cuestaHenrik Kochsubject
Coupled Cluster CalculationsOrganic CompoundsUltraviolet SpectraGeneral Physics and AstronomyTetracyanoethyleneOrganic Compounds ; Coupled Cluster Calculations ; Ultraviolet Spectra ; Visible SpectraUpper and lower boundsGas phaseUNESCO::FÍSICA::Química físicaPhysics and Astronomy (all)chemistry.chemical_compoundFormalism (philosophy of mathematics)Coupled clusterchemistryVisible SpectraComputer Science::Systems and ControlMoleculePhysics::Chemical PhysicsPhysical and Theoretical ChemistryAtomic physics:FÍSICA::Química física [UNESCO]AcetonitrileAstrophysics::Galaxy AstrophysicsExcitationdescription
The vertical spectrum of tetracyanoethylene was studied using coupled cluster theory. It was found that the lowest singlet-singlet transition, which corresponds to the excitation from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) excitation, occurs at 5.16 eV in the gas phase and is lowered approximately 0.1 eV due to solvent effects in acetonitrile. A parallel study on the ethene spectrum showed the quality of the basis sets and methods used, by placing the V state 7.92 eV above the ground state and giving an energy for the 0-0 transition of 5.42 eV to be compared with the experimental value of 5.50 eV.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-05-08 |