Dynamic Symmetry Breaking Hidden in Fano Resonance of a Molecule: S-1 State of Diazirine Using Quantum Wave Packet Propagation

Abstract

Fano resonance in the predissociation of the S-1 state of diazirine was studied by applying a time-dependent wave packet propagation method, and dynamic symmetry breaking (DSB) around the stationary structure of S-1 was disclosed in a detailed analysis of this theoretical result. The DSB was found to originate in coupling between the asymmetric C-N-2 stretching and CH2 wagging modes, suggesting that there is a slight time gap between ring opening and the concurrent dragging of two H atoms of the CH2 moiety. Although the depth of the double well due to DSB is just 0.011 eV, its presence noticeably affects the early time dynamics and observed spectrum.