Observation of the Parity-Dependent Nonadiabatic Photodissociation of <i>trans</i> -HONO

Quantum state-resolved studies of molecular photodissociation provide an effective view of how electronic and nuclear motion conspire to break chemical bonds. Here, we use parity-resolved photofragment imaging of <i>trans</i>-HONO photodissociation to show how electronic symmetry actively steers intramolecular vibrational energy redistribution (IVR) at the moment of bond cleavage. By performing Λ-doublet-resolved detection of OH-(<i>X</i> <sup>2</sup>Π<sub>3/2</sub>, υ = 0, <i>J</i> = 3/2, 5/2, 7/2) with velocity-map ion imaging, we simultaneously determine the vibrational state distributions and angular distributions of the NO-(<i>X</i> <sup>2</sup>Π, υ) cofragment. The parity-resolved measurements reveal a striking correlation: one parity class of OH is strongly associated with highly excited NO-(υ = 2), whereas the opposite parity favors NO-(υ = 1). Analysis of the total kinetic energy release, together with ab initio potential energy and spin-orbit coupling calculations, shows that these propensities fingerprint two competing pathways on electronically distinct excited-state surfaces. A prompt, nearly adiabatic dissociation on an A″ surface preserves electronic symmetry and channels energy into a specific NO stretch, whereas nonadiabatic transfer to an A' surface enables electron-mediated IVR via the out-of-plane mode of <i>trans</i>-HONO. The <i>J</i> dependence of the parity-vibrational correlation further reveals near-resonant coupling between the N=O stretch and a combination band. Our results demonstrate that fragment parity can map electronic symmetry onto product energy flow, offering a general strategy for disentangling electronically mediated and near-resonant vibrational dynamics in complex photochemical reactions.

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Journal
JACS Au
Published
2026-03-08
DOI
https://doi.org/10.1021/jacsau.5c01716
Primary Topic
Laser-Matter Interactions and Applications
Type
article
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article

Observation of the Parity-Dependent Nonadiabatic Photodissociation of trans -HONO

D. S. N. Parker, Xingan Wang, Du Yuan, Zhibing Lu et al.
JACS Au
Laser-Matter Interactions and Applications
article

Observation of the Parity-Dependent Nonadiabatic Photodissociation of trans -HONO

D. S. N. Parker, Xingan Wang, Du Yuan, Zhibing Lu, Yuyang Zhang, Siting Hou, Y. Xie, P. Wang, Kaijun Yuan, Xueming Yang, Shihao Li, Fan Li, Rongjing Guo, Fuyan Wu
article en

Abstract

Quantum state-resolved studies of molecular photodissociation provide an effective view of how electronic and nuclear motion conspire to break chemical bonds. Here, we use parity-resolved photofragment imaging of <i>trans</i>-HONO photodissociation to show how electronic symmetry actively steers intramolecular vibrational energy redistribution (IVR) at the moment of bond cleavage. By performing Λ-doublet-resolved detection of OH-(<i>X</i> <sup>2</sup>Π<sub>3/2</sub>, υ = 0, <i>J</i> = 3/2, 5/2, 7/2) with velocity-map ion imaging, we simultaneously determine the vibrational state distributions and angular distributions of the NO-(<i>X</i> <sup>2</sup>Π, υ) cofragment. The parity-resolved measurements reveal a striking correlation: one parity class of OH is strongly associated with highly excited NO-(υ = 2), whereas the opposite parity favors NO-(υ = 1). Analysis of the total kinetic energy release, together with ab initio potential energy and spin-orbit coupling calculations, shows that these propensities fingerprint two competing pathways on electronically distinct excited-state surfaces. A prompt, nearly adiabatic dissociation on an A″ surface preserves electronic symmetry and channels energy into a specific NO stretch, whereas nonadiabatic transfer to an A' surface enables electron-mediated IVR via the out-of-plane mode of <i>trans</i>-HONO. The <i>J</i> dependence of the parity-vibrational correlation further reveals near-resonant coupling between the N=O stretch and a combination band. Our results demonstrate that fragment parity can map electronic symmetry onto product energy flow, offering a general strategy for disentangling electronically mediated and near-resonant vibrational dynamics in complex photochemical reactions.

JACS AuVol. 6(3)
University of Science and Technology of China (CN), Radboud University Nijmegen (NL), Dalian Institute of Chemical Physics (CN), Chinese Academy of Sciences (CN), Radboud University Medical Center (NL), Southern University of Science and Technology (CN), Hefei University (CN), Hefei National Center for Physical Sciences at Nanoscale (CN), Radboud Institute for Molecular Life Sciences (NL), Chemical Dynamics (United States) (US), Institute of Modern Physics (CN), State Key Laboratory of Chemical Engineering (CN)
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Laser-Matter Interactions and Applications
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