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RAS Chemistry & Material ScienceХимическая физика Advances in Chemical Physics

  • ISSN (Print) 0207-401X
  • ISSN (Online) 3034-6126

DYNAMICS OF EXCITED STATES OF CHOO, CHCHOO AND (CH)COO KRIEGE INTERMEDIATES

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PII
S3034612625120096-1
DOI
10.7868/S3034612625120096
Publication type
Article
Status
Published
Authors
Y. A. Dyakov
  • Affiliation: Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences
N. I. Butkovskaya
  • Affiliation: Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences
E. S. Vasiliev
  • Affiliation: Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences
I. D. Rodionov
  • Affiliation: Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences
P. S. Khomyakova
  • Affiliation: Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences
M. G. Golubkov
  • Affiliation: Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences
Volume/ Edition
Volume 44 / Issue number 12
Pages
78-89
Abstract
Carbonyl oxides, or Criegee intermediates, are chemically active compounds that readily react with other atmospheric components, promoting the formation of OH and CH radicals, nitrogen oxides, aldehydes, hydrogen peroxide, and various acids. In this work, we consider the physicochemical processes involving electronically excited states of three simple Criegee intermediates: CHOO, CHCHOO and (CH)COO. In addition to the ground state S, the calculation scheme included four low-lying excited electronic states: S (nπ*), S (ππ*), S (nπ*), and S (ππ*). It was found that the optical transitions S→S and S→S have comparatively large dipole moments; therefore, they are observed in the absorption spectra of these compounds and play a key role in atmospheric processes. Analysis of the PES structures corresponding to these excited states, their relative arrangement, local minima and maxima, as well as intersection points, showed that under photoexcitation in typical atmospheric conditions the most probable chemical reaction is direct O—O bond cleavage in the S (ππ*) or S (ππ*) states, leading to oxygen atom detachment O(D). Under more complex conditions, when the molecule possesses a sufficient amount of internal energy, transitions to lower-lying electronic states are possible, whose equilibrium geometries strongly differ from the initial ones. This results in the release of a large amount of energy and subsequent relaxation of the molecule into the ground electronic state S.
Keywords
интермедиат Криге СНОО СНСНОО (СН)СОО возбужденные состояния изомеризация диссоциация фотовозбуждение
Date of publication
03.03.2026
Year of publication
2026
Number of purchasers
0
Views
53

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