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

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• 作者：Young Choon Park ; Heesun An ; Yoon Sup Lee ; Kyung Koo Baeck
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：February 18, 2016
• 年：2016
• 卷：120
• 期：6
• 页码：932-938
• 全文大小：403K
• ISSN：1520-5215

文摘

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.