Publication Abstracts

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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BibTeX Citation

  author={Green, S. and Schor, H. and Siegbahn, P. and Thaddeus, P.},
  title={Theoretical investigation of protonated carbon dioxide},
  journal={Chem. Phys.},

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RIS Citation

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.
VL  - 17
SP  - 479
EP  - 485
DO  - 10.1016/S0301-0104(76)80011-0
ER  -

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