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- W1566451488 abstract "Abstract The reaction mechanisms of the 1 Σ + ground state of LaS + with oxygen-transfer reagent: LaS + +COS→LaO + +CS 2 in the gas phase has been studied by ab initio methods. It is found that the reaction proceeds via two four-center transition states ( TS1 and TS2 ) with a cyclic complex ( b ) locating between them on the reaction potential surface. The activation barriers of the two transition state are 3.4 kcal/mol at MP4 (SDTQ)/6-31+G*//MP2/6-31+G* level plus ZPE relative to the reactants. The similarities and differences among ScS + , YS + and LaS + for this type reaction were also discussed." @default.
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- W1566451488 date "2003-04-01" @default.
- W1566451488 modified "2023-10-17" @default.
- W1566451488 title "Theoretical study on the reaction of the 1Σ+ ground state of LaS+ with oxygen-transfer reagent: LaS++COS→LaO++CS2 in the gas phase" @default.
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- W1566451488 doi "https://doi.org/10.1016/s0166-1280(02)00770-4" @default.
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