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RESEARCH PRODUCT
On the dissociation energy of Cu2 and CuH using a differential correlation approach
Remedios González-luqueManuela MerchanIgnacio Nebot-gilJean-pierre Daudeysubject
Valence (chemistry)Electronic correlationChemistryGeneral Physics and AstronomyConfiguration interactionBond-dissociation energyMolecular physicsPseudopotentialComputational chemistryPhysics::Atomic and Molecular ClustersPhysical and Theoretical ChemistryIonization energyValence electronBasis setdescription
The energy contributions involved in the “dissociation-consistent configuration interaction” (DCCI) scheme proposed by Goddard and co-workers plus the dispersion effects associated with the valence MOs adjacent to the bond (DISP) are evaluated for the Cu2 and CuH systems, following the “configuration interaction by perturbation with multiconfigurational zeroth-order wavefunction selected by iterative process” (CIPSI) algorithm. Using a relativistic pseudopotential to represent the neon core of copper, and a flexible basis set for the valence shell, the results obtained with the CIPSI/DCCI (+ DISP) approach shows a good agreement with previous theoretical results employing basis sets of similar quality and more computational demanding methods. Special attention is given to the discussion of the basis set saturation effects based on the trends of the ionization potential and electron affinity of copper atom.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1990-11-01 | Chemical Physics |