6533b828fe1ef96bd1288f69
RESEARCH PRODUCT
A coupled cluster calculation of the spectrum of urea
Alfredo Sánchez De MerásInmaculada García CuestaHenrik Kochsubject
chemistry.chemical_compoundCoupled clusterChemistrySpectrum (functional analysis)UreaGeneral Physics and AstronomySinglet statePhysical and Theoretical ChemistryAtomic physicsMolecular electronic transitionExcitationdescription
Several coupled cluster methods have been used to compute the vertical excitation energies and oscillator strengths of the lowest singlet states of urea. Except for one excitation, the results are in good agreement with experiment, but previously non-detected transitions have been found.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-11-01 | Chemical Physics Letters |