Electron wavepacket approaches to non-adiabatic transition processes in the internal rotational motion of H2CNH2+ - Charge oscillation due to electronic coherence

摘要

This work examined electron quantum dynamics during a non-adiabatic process. The Ehrenfest method was combined with configuration interaction theory to investigate the excited state internal rotational motion of H2CNH2+ as a model reaction. The charge evolution indicated fast intramolecular electron transfer between carbon and nitrogen atoms. Also, rapid oscillation of the dipole moment after completion of the non-adiabatic transition was observed. Such time evolution of the charges is the characteristic of a non-adiabatic process. (c) 2015 Elsevier B.V. All rights reserved.