UV photodissociation dynamics of the acetone oxide Criegee intermediate: experiment and theory

Wang, Guanghan; Liu, Tianlin; Zou, Meijun; Karsili, Tolga V.; Lester, Marsha I.

doi:10.1039/d3cp00207a

UV photodissociation dynamics of the acetone oxide Criegee intermediate: experiment and theory

Journal Article · Sun Feb 19 23:00:00 EST 2023 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d3cp00207a· OSTI ID:1991924

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University of Pennsylvania, Philadelphia, PA (United States); University of Pennsylvania
University of Pennsylvania, Philadelphia, PA (United States)
University of Louisiana at Lafayette, LA (United States)

Here, the photodissociation dynamics of the dimethyl-substituted acetone oxide Criegee intermediate [(CH₃)₂COO] is characterized following electronic excitation to the bright ¹ππ* state, which leads to O (¹D) + acetone [(CH₃)₂CO, S₀] products. The UV action spectrum of (CH₃)₂COO recorded with O (¹D) detection under jet-cooled conditions is broad, unstructured, and essentially unchanged from the corresponding electronic absorption spectrum obtained using a UV-induced depletion method. This indicates that UV excitation of (CH₃)₂COO leads predominantly to the O (¹D) product channel. A higher energy O (³P) + (CH₃)₂CO (T₁) product channel is not observed, although it is energetically accessible. In addition, complementary MS-CASPT2 trajectory surface-hopping (TSH) simulations indicate minimal population leading to the O (³P) channel and non-unity overall probability for dissociation (within 100 fs). Velocity map imaging of the O (¹D) products is utilized to reveal the total kinetic energy release (TKER) distribution upon photodissociation of (CH₃)₂COO at various UV excitation energies. Simulation of the TKER distributions is performed using a hybrid model that combines an impulsive model with a statistical component, the latter reflecting the longer-lived (>100 fs) trajectories identified in the TSH calculations. The impulsive model accounts for vibrational activation of (CH₃)₂CO arising from geometrical changes between the Criegee intermediate and the carbonyl product, indicating the importance of CO stretch, CCO bend, and CC stretch along with activation of hindered rotation and rock of the methyl groups in the (CH₃)₂CO product. Detailed comparison is also made with the TKER distribution arising from photodissociation dynamics of CH₂OO upon UV excitation.

View Accepted Manuscript (DOE)

Research Organization:: University of Pennsylvania, Philadelphia, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: FG02-87ER13792

OSTI ID:: 1991924

Alternate ID(s):: OSTI ID: 1958882

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 10 Vol. 25; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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