A NEW LINE LIST FOR THE O2 SCHUMANN-RUNGE SYSTEM

Jans, Elijah R

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https://hdl.handle.net/2142/122321 Copy

Description

Title

A NEW LINE LIST FOR THE O2 SCHUMANN-RUNGE SYSTEM

Author(s)

Jans, Elijah R

Contributor(s)

• McCaslin, Laura M
• Jensen, Daniel Spencer

Issue Date

2023-06-21

Keyword(s)

Linelists

Abstract

In this work, a spectrally accurate linelist has been generated for the O₂ Schumann-Runge band system, X³Σg⁻ - B³Σu⁻, including both the bound-bound and bound-unbound transitions. Ab initio potential energy curves (PECs) for both states and the transition dipole moment (TDM) have been computed using the multi-reference configuration interaction (MRCI) method. Empirical refinement of the potential energy curves along with spin coupling constants have been performed using the DUO software utilizing the O₂ MARVEL database from Furtenbacher et al (J. Phys. Chem. Ref. Data 48, 023101 (2019)). Comparison with room and high temperature cross-sections have also been performed. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly-owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122321

DOI

https://doi.org/10.15278/isms.2023.6854

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