High-Temperature Line List of NO2+ for Generating Molecular Spectra and Absorption/Emission Cross Sections
Ximing Li1, Tianrui Bai2, Linhua Liu3
1School of Aero Engine, Zhengzhou University of Aeronautics, Zhengzhou, Henan 450015, China.
The Journal of Physical Chemistry. A
|December 25, 2025
Summary
Researchers created the first comprehensive molecular line list for the nitrosonium ion (NO2+). This data is crucial for atmospheric spectral characterization and radiative transfer calculations.
Area of Science:
- Atmospheric Chemistry
- Quantum Chemistry
- Spectroscopy
Background:
- The molecular line list of the nitrosonium ion (NO2+) is vital for atmospheric studies.
- Accurate spectral characterization and radiative transfer calculations depend on comprehensive molecular data.
Purpose of the Study:
- To generate the first extensive molecular line list for ground-state NO2+.
- To provide essential data for atmospheric spectral analysis and radiative transfer modeling.
Main Methods:
- Employed first-principles methods, including coupled-cluster calculations with core-valence electron correlation and scalar relativistic effects.
- Constructed analytical potential energy and dipole moment surfaces using 8991 ab initio points.
- Utilized the TROVE program for variational nuclear motion calculations to determine ro-vibrational energy levels and Einstein A coefficients.
Main Results:
- Generated a comprehensive line list for NO2+, encompassing nearly 25.1 million transitions.
- Calculated over 736 thousand energy levels with rotational excitation up to 200.
- The line list covers wavenumbers from 0-9000 cm-1 and is applicable to temperatures up to 3000 K.
Conclusions:
- The presented NO2+ line list is the most complete to date.
- This data significantly advances spectral characterization and radiative transfer calculations in atmospheric science.
- The comprehensive dataset supports detailed atmospheric modeling and analysis.
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