Theoretical kinetic study of key reactions between ammonia and fuel molecules, part I: Hydrogen atom abstraction from alkanes by ṄH2 radical
Jingwu Sun, Zhaolin Fu, Hetian Zhu, Zhiping Tao, Dongsheng Wen, Chong‐Wen Zhou
Topics & Concepts
ChemistryHydrogen atom abstractionTransition state theoryReaction rate constantThermodynamicsPotential energy surfaceBasis setTransition stateHydrogenPhysical chemistryComputational chemistryKinetic energyAb initioHydrogen atomAtomic physicsDensity functional theoryPhysicsQuantum mechanicsKineticsOrganic chemistryAlkylCatalysisAtmospheric chemistry and aerosolsAdvanced Chemical Physics StudiesCatalytic Processes in Materials Science