Inelastic collisions of AR and O3

Sur, Sangeeta

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https://hdl.handle.net/2142/100539 Copy

Description

Title

Inelastic collisions of AR and O3

Author(s)

Sur, Sangeeta

Contributor(s)

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

Issue Date

2018-06-21

Keyword(s)

Electronic structure, potential energy surfaces

Abstract

According to the Chapman cycle, during formation, metastable ozone can be stabilized by a third body (M) collision (buffer gas) in the atmosphere. The stabilization occurs through an energy transfer (ET) mechanism from O∗ 3 to M. The details of this ET are not well known and one of the reasons is the lack of an accurate potential energy surface (PES) including the collision partner. The PES of the O3- Ar complex is a 6D problem in full-dimensionality, or 3D for rigid O3. Here we present a global 3D PES for O3 fixed at equilibrium, interacting with Ar. Highly accurate Davidson-corrected multi-reference configuration interaction (MRCI-f12) energies were computed at 2112 data points. The AUTOSURF code was used to construct the PES automatically, represented by a local interpolating moving least-squares (L-IMLS) method. A global RMS fitting error of 0.6 cm−1 was obtained. Symmetry equivalent minima with a well depth of -229 cm−1 are located above and below the plane of O3. We present here bound vdW states of the O3-Ar complex obtained by variational rovibrational calculations, as well as quantum scattering cross-sections for rotationally inelastic collisions.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100539

DOI

10.15278/isms.2018.RJ05

Copyright and License Information

Copyright 2018 Sangeeta Sur

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