Inelastic collision dynamics of O3 + Ar

Sur, Sangeeta

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https://hdl.handle.net/2142/104465 Copy

Description

Title

Inelastic collision dynamics of O3 + Ar

Author(s)

Sur, Sangeeta

Contributor(s)

• Dawes, Richard
• Quintas Sánchez, Ernesto
• Ndengue, Steve Alexandre

Issue Date

2019-06-20

Keyword(s)

Atmospheric science

Abstract

"Collisional energy transfer between a metastable ozone molecule and an inert collider such as an argon atom is a key step in the formation process of ozone. Understanding these collisional cooling dynamics may provide insight into the “ozone isotopic anomaly”, which is the observation of larger than expected concentrations of certain heavy ozone isotopologues in the atmosphere. Although many explanations to understand this phenomenon have been put forward previously, quantitative prediction/understanding is still lacking. One of the major reasons is the lack of an accurate potential energy surface (PES) for the system. We have recently constructed a new and accurate $3$D PES of O$_{3} + $Ar and computed bound states of the complex within the rigid rotor approximation.\footnote{~S. Sur, E. Quintas-S\'anchez, S. A. Ndengu\'e, R. Dawes ""Development of a potential energy surface for the O$_{3}$--Ar system: Rovibrational states of the complex"", Submitted, PCCP (2019)} In this work, we now present the dynamics of collisions between this triatomic asymmetric top molecule and a heavy atom: O$_{3}$--Ar. The MultiConfiguration Time Dependent Hartree (MCTDH) method was used to study the scattering between the O$_{3}$ molecule and Ar atom. The state-to-state probabilities from the $0_{00}$ rotational state to low lying excited rotational states as well as the state-to-state cross sections are determined for the system. The rate coefficients obtained for $^{16}$O$^{16}$O$^{16}$O--Ar, are compared with the rate coefficients obtained for the $^{16}$O$^{16}$O$^{18}$O--Ar isotopologue. The lowered symmetry in $^{16}$O$^{16}$O$^{18}$O--Ar results in roughly double the density of allowed states due to nuclear spin statistics for bosons, which impacts the scattering dynamics."

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/104465

DOI

https://doi.org/10.15278/isms.2019.RJ08

Copyright and License Information

Copyright 2019 Sangeeta Sur

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