title: Dynamic Symmetry Breaking Hidden in Fano Resonance of a Molecule: S1 State of Diazirine Using Quantum Wave Packet Propagation.
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.
authors.affiliation: Department of Chemistry, KAIST , Daejeon 34141, Republic of Korea.
authors.forename: Young Choon
authors.initials: YC
authors.lastname: Park
authors.affiliation: Department of Chemistry, Gangneung-Wonju National University , Gangneung 25457, Republic of Korea.
authors.forename: Heesun
authors.initials: H
authors.lastname: An
authors.affiliation: Department of Chemistry, KAIST , Daejeon 34141, Republic of Korea.
authors.forename: Yoon Sup
authors.initials: YS
authors.lastname: Lee
authors.affiliation: Department of Chemistry, Gangneung-Wonju National University , Gangneung 25457, Republic of Korea.
authors.forename: Kyung Koo
authors.initials: KK
authors.lastname: Baeck