Journal of Theoretical and Computational Chemistry · 2011 · 31 citations · 40 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistryQuantum ChemistryAb Initio MethodsChemical BondingCoupled Cluster TheoryDensity Functional TheoryElectron ConfigurationsMolecular Orbital TheoryAb Initio CalculationsAccuracyCoupled-cluster ApproximationCoupled-cluster CalculationsElectron DetachmentElectronic Structure AnalysisMøller - Plesset Perturbation TheoryMøller-plesset Perturbation Theory
The capability of reproducing the vertical electron detachment energies (VDE) of four representative superhalogen anions was tested using the selected ab initio (Hartree-Fock (HF), second, third, and fourth-order Møller-Plesset perturbational scheme (MP2, MP3, MP4), coupled-cluster CCSD(T), and outer valence Green function (OVGF)) methods together with the variety of one-electron basis sets. Certain theoretical treatments (e.g. MP2/aug–cc–pVTZ and MP2/6-311+G(3df)) were found to be satisfactory for preliminary estimates of electron binding energies of superhalogen anions, whereas the use of the OVGF/6-311+G(3df) approach has been proven to assure a very high accuracy of the results.
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