Classical and quantal contributions to the mechanisms of ion–molecule reactions. Chemistry of O+2

摘要: A semi-classical qualitative model is developed to predict the nature of collision complexes for thermal reaction O+2 with neutral substrates. The initial geometry this complex assumed be determined by classical potentials system. Only frontier orbitals two species which can overlap in orientation then need considered rationalization progress chemical reaction. further simplified use united atom characterize reacting species. It also leads an analogy between and d block transition metal ions. abundant data on bonding substrates interest ions directly compared gas phase O+2. In one case predicted way has been observed from a previous semi-empirical m.o. calculation. applied qualitatively interpretation kinetics gas-phase reactions involving O2, N2, NO, NH3, H2O, CH4 N at 300 K.