Toward 0.1% Uncertainty For Co₂ Theoretical Ir Intensties

Huang, Xinchuan

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https://hdl.handle.net/2142/111202 Copy

Description

Title

Toward 0.1% Uncertainty For Co₂ Theoretical Ir Intensties

Author(s)

Huang, Xinchuan

Contributor(s)

• Lee, Timothy J.
• Schwenke, David

Issue Date

2021-06-22

Keyword(s)

Comparing theory and experiment

Abstract

After the first highly accurate IR intensity study on CO$_{2}$ 20012-00001 band was published in 2015, [Polyansky et al, PRL 114,243001 (2015)], reliable intensity data have been accumulated experimentally for several other bands in the 2001x and 3001x series, with uncertainties less than 0.1-0.5\%. Compared to these data, earlier published theoretical CO$_{2}$ IR intensities were found with deviations usually around 0.5-1\%. To further reduce deviations and uncertainties in the theoretical IR intensities computed using the semi-empirically refined potential energy surfaces (PES) and ab initio dipole moment surfaces (DMS), we have carried out systematic studies to estimate the magnitude of various contributions from the PES, the DMS, and the experimental data. We will present the procedure through which we have achieved 0.2\% uncertainty, and discuss why we may need an even more accurate PES, a carefully built (or selected) high quality DMS, and more consistent experimental data, to finally achieve 0.1\% or better uncertainty.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111202

DOI

10.15278/isms.2021.TK07

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