Theoretical investigation of protonated carbon dioxide

The collisionally induced dissociations of the carboxyl and formate positive and negative ions

Isomeric structures of protonated carbon dioxide

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.

The dissociative ionization of HCOOH to form COOH+ +H+e has been reinvestigated. Experiments with DCOOH and HCOOD demonstrate that rearrangement competes with direct bond cleavage in this dissociation, even near threshold. Extrapolation of the photoion yield curve of COOH+ to the background level is ambiguous. A photoelectron–photoion coincidence experiment was thereupon performed, to obtain a breakdown diagram. From the 0 K cross over energy of 12.30±0.02 eV, we infer ΔHf00 (COOH+)=143.2±0.5 kcal/mol, and proton affinity (PA) (CO2)=129.2±0.5 kcal/mol. Some possible mechanisms for the rearrangement process are explored, but the calculated barriers are too high to explain the observation.

Mechanisms of photodissociative ionization of HCOOH: The heat of formation of COOH+

The following ion–molecules reactions have been found to occur in DCOOH for ions produced by bombardment with electrons of 10–15 eV energy (all rate constants in cm3 molecule−1 units).In methyl for...

Ion–molecule reactions in formic-d acid and methyl formate

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Ion–molecule reactions in formic-d acid and methyl formate