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- W1996010508 abstract "In the present investigation we present all-electron ab initio Hartree—Fock (HF) calculations of the three low-lying electronic states 2Δ, 2Σ+, and 2Π resulting from the interaction between an yttrium atom in the 2D4d15s2 term and a palladium atom in the 1S4d10 term. The basis sets used were of double-zeta quality in general, but the 4d orbitals were represented by triple-zeta functions. The chemical bond in all three states can be attributed to donation of charge from the filled dσ and dπ orbitals of the Pd atom into the empty or partially filled dσ and dπ orbitals of the Y atom and a back-donation of charge from the filled 5s orbital of Y into the empty 5s orbital of Pd. The bonding in the YPd molecule produces a small negative charge on the Y atom. Dipole moments of 0.52, 0.37 and 0.61 D, respectively, have been predicted for the 2Δ, 2Σ+ and 2Π states. Equilibrium distances, dissociation energies and vibrational frequencies have been calculated for the low-lying states of YPd." @default.
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- W1996010508 date "1983-11-01" @default.
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- W1996010508 title "An all-electron Hartree—Fock investigation of the electronic structure and nature of bonding in the molecule YPd" @default.
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- W1996010508 doi "https://doi.org/10.1016/0009-2614(83)87028-6" @default.
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