Electronic states of the NiCu molecule determined byab initio Hartree-Fock and configuration interaction methods |
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Authors: | Irene Shim |
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Affiliation: | (1) Department of Chemical Physics, The Technical University of Denmark, DTH 301, DK-2800 Lyngby, Denmark |
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Abstract: | The interaction between a Ni atom and a Cu atom in the configurations (3d)9(4s)1 and (3d)10(4s)1, respectively, has been calculated usingab initio Hartree-Fock and configuration interaction methods. The chemical bond between the two atoms is due to a bonding 4sσ molecular orbital. Equilibrium distances, dissociation energies and vibrational frequencies are predicted for the low-lying states. Finally the influence of spin-orbit coupling on the low-lying states is considered. |
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Keywords: | NiCu molecule, electronic states of the ∼ |
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