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• W2023366146 abstract "Equilibrium structures of protonated carbon dioxide are explored by ab initio molecular orbital theory. The hydroxycarbonyl cation (I) is found to be most stable; the associated proton affinity is calculated to be 130 kcal/mol, in reasonable agreement with experimental data. The dioxiryl cation (IV), about 90 kcal/mol less stable than I, is found to be a second minimum on the potential energy surface. The reaction path connecting isomers I and IV appears to involve barriers of significant magnitude; consequently, it is possible that both HCO+2 and CO2H+ may be detectible experimentally or serve as reaction intermediates." @default.
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• W2023366146 date "1978-05-01" @default.
• W2023366146 modified "2023-09-25" @default.
• W2023366146 title "Isomeric structures of protonated carbon dioxide" @default.
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• W2023366146 doi "https://doi.org/10.1016/0009-2614(78)84000-7" @default.
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