6533b858fe1ef96bd12b6b89
RESEARCH PRODUCT
An ab initio study of the electron affinity of O2
Björn O. RoosRemedios González-luqueManuela MerchánMarkus P. Fülschersubject
Electronic correlationChemistryAb initioGeneral Physics and AstronomyMolecular physicsBond lengthComputer Science::Systems and ControlComputational chemistryElectron affinityMoleculePhysics::Chemical PhysicsPhysical and Theoretical ChemistryPerturbation theoryWave functiondescription
Abstract Coupled pair functional, multiconfigurational second-order perturbation theory, and multireference CI methods have been applied in a calculation of the electron affinity of the oxygen molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the one-electron basis and the multireference CI wavefunction. The best calculated value, 0.39 eV, is 0.06 eV smaller than the recent experimental value 0.45±0.01 eV.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-03-01 | Chemical Physics Letters |