Rules of triplet state electron impact neutral dissociation in plasma from molecular dynamics simulations and an electrophore model

Electron impact driven neutral dissociation of molecules that is important in low temperature plasma is investigated. Despite its importance for plasma technologies in microelectronics manufacturing, this process has received almost no attention from the computational chemistry community, which for decades has been focused on photodissociation. Simulations are performed for the dissociation of several fluorinate-organic molecules in their lowest triplet state, populated via electron impact excitation. Their dissociation in plasmas has recently been studied experimentally and their dissociation pathways have been shown to differ from those of the singlet ground state. Rules that determine the dissociation pathways in fluorinate-organic molecules are proposed and rationalized via analysis of an ensemble of trajectories, highlighting the common dissociation pathways. These rules can help to find new molecules for use in future plasma technologies, which produce a desired chemical composition of plasma, enhancing selectivity, etch rates, and environmental benefits.