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- W2101993134 abstract "qq . Coordinations of monocations of Co and Ni to CO and N O were calculated using the CCSD T method and 22 . 6-31G 3d, f basis sets for C, N, and O atoms, and Stuttgart's pseudopotentials for metal cations. The strongest interaction . q 125.1 kJrmol was found for Co -N O when the ion is bound to the nitrogen end of the oxide, establishing the linear 2 3 . q complex in the triplet state D. The coordination of Ni to the same N-end of N O has a very similar stabilization. The 2 ground state symmetry of the linear Ni q -N O complex is 2 S q . The interaction energy of the metal cations with the oxygen 2 end of N O is more than 40 kJrmol weaker than with the nitrogen end of the molecule. The linear structure of the ions 2 bound to the oxygen of carbon dioxide are more stable than similar structures of metal-ion oxygen-ended N O. Stabilization 2 energies of Co q -CO and Co q -N O in quintet states are more than 25 kJrmol smaller than the corresponding energies in 22 triplets, and a similar relationship holds in the case of Ni q -CO and Ni q -N O. q 1998 Elsevier Science B.V. 22" @default.
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- W2101993134 date "1998-04-01" @default.
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- W2101993134 title "A quantum chemical ab initio study of the interaction between Co+ and Ni+ ions with CO2 and N2O" @default.
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