Dynamic Symmetry Breaking Hidden in Fano Resonance of a Molecule: S1 State of Diazirine Using Quantum Wave Packet Propagation

J Phys Chem A. 2016 Feb 18;120(6):932-8. doi: 10.1021/acs.jpca.5b11052. Epub 2016 Feb 4.

Abstract

Fano resonance in the predissociation of the S1 state of diazirine was studied by applying a time-dependent wave packet propagation method, and dynamic symmetry breaking (DSB) around the stationary structure of S1 was disclosed in a detailed analysis of this theoretical result. The DSB was found to originate in coupling between the asymmetric C-N2 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.

Publication types

  • Research Support, Non-U.S. Gov't