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- W2951900756 abstract "The reaction SN + + SNS + → S 3 N 2 2+ has been studied by ab initio SCF methods. Geometry optimizations with the 3-21G(*) basis set were followed by 6-31G* single-point calculations. The barrier of S 3 N 2 2+ to dissociation is 10.9 kcal/mol with 3-21G(*), and 19.7 kcal/mol with the (single-point) 6-31G* basis set. The transition structure is cyclic (C s ), and is similar to the optimized C 2v structure of S 3 N 2 2+ . The relative orientation of the two approaching cations is governed by electrostatic forces rather than electronic (frontier orbital) effects. The product lies 99.3 (3-21G(*)) and 95.2 (6-3IG*) kcal/mol higher than the reactants." @default.
- W2951900756 created "2019-06-27" @default.
- W2951900756 creator A5038332899 @default.
- W2951900756 date "1993-03-01" @default.
- W2951900756 modified "2023-10-03" @default.
- W2951900756 title "<i>Ab</i> <i>initio</i> studies on the reaction SN<sup>+</sup> + SNS<sup>+</sup> → S<sub>3</sub>N<sub>2</sub><sup>2+</sup>" @default.
- W2951900756 doi "https://doi.org/10.1139/v93-050" @default.
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