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- W1983943580 abstract "Abstract The results of theoretical studies on structures and energetics are presented for proton-bound complexes N 2 H + –XH, N 2 H + –X 2 , and N 2 H + –XY(YX) (X=Y=F, Cl, and Br). In all the monocations complexes, the halogen atom shares a proton with N 2 . The calculated energetic results show that the stability decreases when descending in the corresponding periodic table column. The possible proton transfer dissociation processes of N 2 H + +XH, N 2 H + +X 2 , and N 2 H + +XY systems into XH 2 + , X 2 H + , XYH + , and YXH + and molecular N 2 are calculated to be endothermic for share of the processes. The NBO results show that the largest intermolecular charge transfer is found in the Br bonded complexes." @default.
- W1983943580 created "2016-06-24" @default.
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- W1983943580 date "2003-11-01" @default.
- W1983943580 modified "2023-09-26" @default.
- W1983943580 title "A comprehensive computational study of N2H+–XH, N2H+–X2, and N2H+–XY(YX) (X=Y=F, Cl, and Br) proton bound complexes" @default.
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- W1983943580 doi "https://doi.org/10.1016/j.theochem.2003.08.120" @default.
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