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• W2000560741 startingPage "3569" @default.
• W2000560741 abstract "The potential-energy curves of the ground and low-lying excited states for Mg+NH3 along the N-H distance were examined by the ab initio configuration interaction method. The photoinduced hydrogen elimination reaction found by the recent experiment is considered to occur via the ground-state channel. The geometries, energetics, and electronic nature of the ground-state Mg+(NH3)n and MgNH2+(NH3)n−1 (n=1–6) were also investigated by second-order Møller-Plesset perturbation theory and compared with those of the corresponding hydrated species. In contrast to Mg+(H2O)n, the successive solvation energies of Mg+(NH3)n become as large as those of MgNH2+(NH3)n−1 containing the Mg2+-NH2− core for n=5 and 6, because of the growing one-center ion-pair state with the Mg2+ and the diffuse solvated electron. As a result, the solvation energies of the MgNH2+(NH3)n−1 are insufficient to overcome the huge endothermicity of Mg+(NH3)→MgNH2++H, even at these sizes, which is responsible for no observation of the H-loss products, MgNH2+(NH3)n−1." @default.
• W2000560741 created "2016-06-24" @default.
• W2000560741 creator A5019073770 @default.
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• W2000560741 date "2004-08-10" @default.
• W2000560741 modified "2023-10-16" @default.
• W2000560741 title "Theoretical study of the electronic state and H-elimination reactions for solvated magnesium cluster ions" @default.
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• W2000560741 doi "https://doi.org/10.1063/1.1775765" @default.
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