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Green et al. 1976

Green, S., H. Schor, P. Siegbahn, and P. Thaddeus, 1976: Theoretical investigation of protonated carbon dioxide. Chem. Phys., 17, 479-485, doi:10.1016/S0301-0104(76)80011-0.

The equilibrium structure of CO₂H⁺ has been obtained from self-consistent field and configuration interaction wave functions. Only one stable form has been found, a linear O-C-O chain with the hydrogen bonded to oxygen and slightly off axis, in analogy with known isoelectronic species. A second structure protonated at carbon, which has been inferred from mass spectrometric studies, is found to be unstable with respect to spontaneous rearrangement. The proton affinity of CO₂ is calculated to be 136 kcal/mole, in reasonable agreement with the most recent experimental value.

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@article{gr08000d,
  author={Green, S. and Schor, H. and Siegbahn, P. and Thaddeus, P.},
  title={Theoretical investigation of protonated carbon dioxide},
  year={1976},
  journal={Chemical Physics},
  volume={17},
  pages={479--485},
  doi={10.1016/S0301-0104(76)80011-0},
}

TY  - JOUR
ID  - gr08000d
AU  - Green, S.
AU  - Schor, H.
AU  - Siegbahn, P.
AU  - Thaddeus, P.
PY  - 1976
TI  - Theoretical investigation of protonated carbon dioxide
JA  - Chem. Phys.
JO  - Chemical Physics
VL  - 17
SP  - 479
EP  - 485
DO  - 10.1016/S0301-0104(76)80011-0
ER  -

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