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- W2021321208 abstract "The structure, energetics and vibrational spectra of complexes formed between sulfuric acid and carbon monoxide have been theoretically investigated at the B3LYP/6-311++G(d, p) level. For the binary complexes, two computationally stable minima were found representing nearly linear hydrogen bonds between subunits. The H2SO4⋯CO and H2SO4⋯OC species were calculated to be bound by 3.71 and 1.58 kcal/mol, respectively. Those results were reproduced by the shifts for the OH stretching vibrations for those systems. Moreover, three stable H2SO4–2CO complexes were found on the potential energy surface. For all investigated complexes the infrared spectra were calculated and the detailed vibrational assignment is given." @default.
- W2021321208 created "2016-06-24" @default.
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- W2021321208 date "2002-09-01" @default.
- W2021321208 modified "2023-09-23" @default.
- W2021321208 title "Density functional studies of 1:1 and 1:2 sulfuric acid complexes with carbon monoxide" @default.
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- W2021321208 doi "https://doi.org/10.1016/s0301-0104(02)00680-8" @default.
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