화학공학소재연구정보센터
Chemical Physics Letters, Vol.726, 46-52, 2019
Activation of the electronic excitation state of reactions in the complex region using microwave irradiation
Based on the active space self-consistent field (CASSCF) method and neural network (NN) fitting, the dipole surfaces of ((X) over tilde (2) A '') and excited ((A) over tilde (2) A') states and (A) over tilde - (X) over tilde transition dipole surface of the HO2 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.