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

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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.
Publisher
AMER CHEMICAL SOC
Issue Date
2016-02
Language
English
Article Type
Article
Keywords

SCHRODINGER-EQUATION; ANALYTIC GRADIENT; CARBENE FORMATION; BRANCHING RATIO; EXCITED-STATE; ORBITAL SPACE; MC-SCF; TIME; PHOTODISSOCIATION; PREDISSOCIATION

Citation

JOURNAL OF PHYSICAL CHEMISTRY A, v.120, no.6, pp.932 - 938

ISSN
1089-5639
DOI
10.1021/acs.jpca.5b11052
URI
http://hdl.handle.net/10203/207979
Appears in Collection
CH-Journal Papers(저널논문)
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