6533b872fe1ef96bd12d2d04

RESEARCH PRODUCT

Binding and isomerization energies for the Cu/CN and Cu(I)CN interactions

I. Nebot GilI. García CuestaA. Sánchez De Merás

subject

chemistry.chemical_classificationElectronic correlationBinding energyGaussian orbitalGeneral Physics and AstronomyConfiguration interactionBond-dissociation energyCrystallographychemistryComputational chemistryElectron affinityPhysical and Theoretical ChemistryInorganic compoundIsomerization

description

Abstract Binding and isomerization energies of the CuCN, CuNC, CuCN+, and CuNC+ systems were investigated by means of a multireference CI perturbatively selected, MRCI-PS approach. The inclusion of the main dynamical correlation effects are evaluated. The binding energies for CuCN and CuNC are 4.37 and 4.03 eV, respectively, and those for CuCN+ and CuNC+ are 0.08 and 1.61 eV. Calculated isomerization energies are 7.86 and 35.98 kcal/mol for CuCN and Cu(I)CN isomerizations, respectively.

yearjournalcountryeditionlanguage
1993-02-01Chemical Physics
https://doi.org/10.1016/0301-0104(93)80086-o