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- W127958443 abstract "The reaction mechanism of the ground state 1Σ+ of LaS+ with oxygen-transfer reagent: LaS++H2O→LaO++H2S in the gas phase has been proposed and investigated by ab initio methods. The reaction is proceeding via two 1,3-hydrogen-shift reactions from oxygen atom to sulfur atom (via TS1 and TS2). The activation energies of two steps are 20.8 and 29.5 kcal/mol, respectively, at MP4 (SDTQ)/6-31G∗∗//MP2/6-31G∗∗ level plus zero-point energy relative to their corresponding intermediate reactants. But TS1 locates higher in energy that TS2 by only 1.8 kcal/mol on the reaction path. The periodic trends of Sc, Y and La for this type of reaction were also discussed." @default.
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- W127958443 date "2002-03-01" @default.
- W127958443 modified "2023-10-17" @default.
- W127958443 title "Theoretical study on the reaction of the ground state 1Σ+ of LaS+ with oxygen-transfer reagent: LaS++H2O→LaO++H2S in the gas phase" @default.
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- W127958443 doi "https://doi.org/10.1016/s0009-2614(02)00128-8" @default.
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