Activation of the electronic excitation state of reactions in the complex region using microwave irradiation

Abstract

• Dipole surface and transition dipole surface are constructed by the NN and CASSCF method. • Microwave radiation can affect the quantum state distribution by dipole transition. • The electronic state of the reaction complex can be changed by microwave. Based on the active space self-consistent field (CASSCF) method and neural network (NN) fitting, the dipole surfaces of ( X ̃ 2 A ″ ) and excited ( A ̃ 2 A ′ ) states and A ̃ - X ̃ transition dipole surface of the HO 2 system are constructed. The feasibility of using microwave radiation to influence the vibration behavior of the electronic excited state or to change the electronic state in the reaction complex region is discussed. We demonstrate microwave radiation can affect the quantum state distribution of the complex. In particular, microwave radiation may effectively change the electronic state. This conclusion has a positive effect on the understanding and use of microwave radiation in chemical reactions.