Search results for "Core level"

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The chemical bonds in CuH, Cu2, NiH, and Ni2 studied with multiconfigurational second order perturbation theory

1994

The performance of multiconfigurational second order perturbation theory has been analyzed for the description of the bonding in CuH, Cu2, NiH, and Ni2. Large basis sets based on atomic natural orbitals (ANOS) were employed. The effects of enlarging the active space and including the core‐valence correlation contributions have also been analyzed. Spectroscopic constants have been computed for the corresponding ground state. The Ni2 molecule has been found to have a 0+g ground state with a computed dissociation energy of 2.10 eV, exp. 2.09 eV, and a bond distance of 2.23 Å. The dipole moments of NiH and CuH are computed to be 2.34 (exp. 2.4±0.1) and 2.66 D, respectively. pou@uv.es ; merchan@…

Chemical BondsGeneral Physics and AstronomyDissociation EnergyDipole MomentsPerturbation Theory ; Chemical Bonds ; Configuration Interaction ; Copper Hydrides ; Nickel Hydrides ; Copper ; Nickel ; Electron Correlation ; Core Levels ; Dissociation Energy ; Dipole Moments ; Bond Lengths ; Diatomic MoleculesCore LevelsBond LengthsNickelPhysical and Theoretical ChemistryPerturbation theory:FÍSICA::Química física [UNESCO]Nickel HydridesDiatomic MoleculesElectronic correlationChemistryConfiguration interactionBond-dissociation energyDiatomic moleculeUNESCO::FÍSICA::Química físicaBond lengthConfiguration InteractionChemical bondCopper HydridesPerturbation TheoryElectron CorrelationAtomic physicsGround stateCopper
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Density-Functional Calculations of Auger and X-Ray Photoemission Shifts for Metallic Elements

1982

ΔSCF density-functional calculations are reported for Auger, and core level binding energy shifts in sp-bonded metals. The basic model, atom-in-jellium-vacancy, gives good agreement with experiment, especially in the Auger case. The chemical and relaxation contributions to the shifts are discussed. The shifts are calculated also by using the thermochemical model and the results obtained are in agreement with experimental data. The applicability of the "excited-atom" approach to the Auger energy shifts is found restricted.

X ray photoemissionMaterials scienceBinding energyRelaxation (NMR)Condensed Matter PhysicsAtomic and Molecular Physics and OpticsAugerMetalvisual_artPhysics::Atomic and Molecular Clustersvisual_art.visual_art_mediumCore levelPhysics::Atomic PhysicsAtomic physicsMathematical PhysicsPhysica Scripta
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