Spin-forbidden and spin-allowed cyclopropenone (c-H{sub 2}C{sub 3}O) formation in interstellar medium
Three proposed mechanisms of cyclopropenone (c-H{sub 2}C{sub 3}O) formation from neutral species are studied using high-level electronic structure methods in combination with nonadiabatic transition state and collision theories to deduce the likelihood of each reaction mechanism under interstellar conditions. The spin-forbidden reaction involving the singlet electronic state of cyclopenylidene (c-C{sub 3}H{sub 2}) and the triplet state of atomic oxygen is studied using nonadiabatic transition state theory to predict the rate constant for c-H{sub 2}C{sub 3}O formation. The spin-allowed reactions of c-C{sub 3}H{sub 2} with molecular oxygen and acetylene with carbon monoxide were also investigated. The reaction involving the ground electronic states of acetylene and carbon monoxide has a very large reaction barrier and is unlikely to contribute to c-H{sub 2}C{sub 3}O formation in interstellar medium. The spin-forbidden reaction of c-C{sub 3}H{sub 2} with atomic oxygen, despite the high probability of nonadiabatic transition between the triplet and singlet states, was found to have a very small rate constant due to the presence of a small (3.8 kcal mol{sup –1}) reaction barrier. In contrast, the spin-allowed reaction between c-C{sub 3}H{sub 2} and molecular oxygen is found to be barrierless, and therefore can be an important path to the formation of c-H{sub 2}C{sub 3}O molecule in interstellar environment.
- OSTI ID:
- 22370003
- Journal Information:
- Astrophysical Journal, Vol. 795, Issue 2; Other Information: Country of input: International Atomic Energy Agency (IAEA); ISSN 0004-637X
- Country of Publication:
- United States
- Language:
- English
Similar Records
A Theoretical Investigation of the Structure and Reactivity of the Molecular Constituents of Oil Sand and Oil Shale
Theoretical kinetics of O + C2H4