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Dissociation dynamics of FCO and HCO radicals (1988)

Francisco, J. S. ; Goldstein, A. N. ; Williams, I. H.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 89 (1988), S. 3044-3049

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Dissociation energies and barriers to dissociation for XCO→X+CO have been calculated for X˜ 2A' and A˜ 2π states of FCO and HCO by ab initio molecular orbital methods. At the PUMP4//UMP2/6-311G* level, D(open circle)298 (F-CO)=22.3 kcal mol−1 and ΔH298=24.2 kcal mol−1 for dissociation of ground-state FCO; these values are much higher than the corresponding bond energy and activation enthalpy for HCO dissociation. Calculated RRKM rate constants suggests that the lifetime of FCO under stratospheric conditions is sufficient to allow bimolecular reactions to compete with dissociation. Reaction with O2 may provide an in situ source of stratospheric CO2.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.454959

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