Theoretical investigation of hyperthermal reactions at the gas-liquid interface: O ([super 3]P) and squalane

The hyperthermal reactions, collision of ground state atomic oxygen [O([super 3]P)] with a liquid hydrocarbon squalane, were investigated using QM/MM direct dynamics. The results show that H abstraction is the most important process for all incident angles along with H elimination, double H abstraction, and C-C bond cleavage.