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- W2000687418 abstract "Structures for hypervalent anions KF3- and KF2- have been optimized at MP4SD(T)(full) and CCSD(T) with both 6-311+G(d) and 6-311+G(3df) basis sets. Anion KF3- is T-shaped and KF2- is linear. The calculated vertical electron detachment energy (VDE) for KF3- (6.83 eV) is higher than that of the classical superhalogen anion KF2- (5.52 eV). The lowest dissociation pathways are for KF3-, ΔH0° = 23.3 kcal mol−1 (products KF2- plus F) and for KF2-, ΔH0° = 49.6 kcal mol−1 (products KF plus F−). KF32- (D3h symmetry) is in a shallow minimum with a barrier to dissociation of 4.5 kcal mol−1 (products KF2- plus F−) and an overall exothermicity of 40.6 kcal mol−1." @default.
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- W2000687418 date "2011-10-01" @default.
- W2000687418 modified "2023-09-25" @default.
- W2000687418 title "Superhalogen plus anion : A recently discovered anion with the formula" @default.
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- W2000687418 doi "https://doi.org/10.1016/j.comptc.2011.06.019" @default.
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