Simulation Of The Absorption Spectrum Of Chlorine Peroxide (cloocl)

Bentley, Megan R

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https://hdl.handle.net/2142/111086 Copy

Description

Title

Simulation Of The Absorption Spectrum Of Chlorine Peroxide (cloocl)

Author(s)

Bentley, Megan R

Contributor(s)

Stanton, John F.

Issue Date

2021-06-23

Keyword(s)

Theory and Computation

Abstract

Chlorine oxides, namely chlorine monoxide (ClO) and its head-to-tail dimer (ClOOCl), are thought to be important participants in the catalytic destruction of ozone in the Antarctic polar vortex. Chlorine peroxide photolysis is the crucial step in the ozone-depleting mechanism, requiring accurate measurements of absorption cross sections to estimate the amount of ozone destroyed by this process in the polar stratosphere. However, there are large inconsistencies in previous experimental determinations of absorption cross sections in the longer wavelength tail region, where chlorine peroxide photolysis is atmospherically relevant. We have used a model based upon Condon's reflection principle to construct a simulated absorption spectrum for dissociative excited states, as is the case for chlorine peroxide. The simulated spectrum uses oscillator strengths and excitation energies generated from equation-of-motion coupled-cluster (EOM-CC) techniques that include effects of triple excitations and agrees well with experimental spectra. This method shows promise in elucidating semi-quantitative features of the absorption cross sections without encountering common experimental complications.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111086

DOI

10.15278/isms.2021.WK11

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