O(3P) is a highly reactive species which may cause damage to materials on contact. In low Earth orbit (LEO),
high-energy collisions (∼4.5 eV) of O(3P) with spacecraft materials can lead to extensive degradation. In
this study, we use ab initio molecular orbital calculations to investigate the possibility of chain breaking in
polyethylene caused by a single O(3P) attack under LEO conditions, because the occurrence of such reactions
could greatly accelerate the erosion. The smallest alkanes (n = 2, 3, 5, or 7) serve as models of polyethylene.
For the case of ethane (n = 2), we explore the triplet potential energy surface of the following reaction:
O(3P) + CH3−CH3 → ·O−CH3 + ·CH3. Analogous reactions, in which O(3P) attacks a central carbon atom,
are studied for the higher alkanes. Results obtained using the Hartree−Fock method, density functional theory,
and, in the simplest case (i.e., ethane), second-order Möller−Plesset perturbation theory, Gaussian theoretical
models (G1, G2, and G2MP2), and complete basis set (CBS-QB3) approaches are reported. We conclude
that conditions in LEO are conducive to chain breaking in polyethylene caused by a single O(3P) attack.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.