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- W2070960771 abstract "Charge stripping of the monocationic counterparts allows for the generation of the dicationic species LaO2+ and LaOH2+ by mass spectrometric means. Energy-resolved measurements establish vertical ionization energies of IEv(LaO+) = 16.0 ± 0.3 eV and IEv(LaOH+) = 10.8 ± 0.3 eV. These figures are in reasonable agreement with IEv(LaO+) = 15.62 eV and IEv(LaOH+) = 10.61 eV predicted by ab initio calculations using the CCSD(T) approach. Further, the calculated properties can be used to convert the experimental IEv values to adiabatic values, i.e., IEa(LaO+) = 15.2 ± 0.4 eV and IEa(LaOH+) = 10.8 ± 0.4 eV. Evaluation of the dication energetics in terms of Born−Haber cycles reveals that the diatomic LaO+ monocation has a proton affinity (PA) similar to that of methane. Accordingly, reactions of LaO+ with strong Brønstedt acids AH+ could provide a route for the generation of gaseous dications in cation/cation reactions. However, for the exothermic model reaction LaO+ + NeH+ → LaOH2+ + Ne, CCSD(T) calculations predict a sizable barrier of about 38 kcal mol-1 eV-1 due to Coulomb repulsion of the monocationic reactants." @default.
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- W2070960771 date "2000-11-10" @default.
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- W2070960771 title "LaO<sup>+</sup>: A Diatomic Cation with a Sizable Proton Affinity upon Generation of the LaOH<sup>2+</sup> Dication" @default.
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- W2070960771 doi "https://doi.org/10.1021/jp002892v" @default.
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