High-Temperature Line List of NO 2 + for Generating Molecular Spectra and Absorption/Emission Cross Sections

The molecular line list of NO 2 + is of great atmospheric significance, especially for related spectral characterization and radiative transfer calculation. Using robust first-principles methods, we presented the first comprehensive line list of ground-state NO 2 + . Analytical potential energy surface and dipole moment surface were constructed based on 8991 ab initio points from coupled-cluster calculations, in which the core–valence electron correlation and scalar relativistic effects were considered in the calculations of potential energy. The variational nuclear motion program TROVE was used to obtain the ro-vibrational energy levels, wave function, and Einstein A coefficients. The line list contains almost 25.1 million transitions between 736 thousand energy levels with rotational excitation up to 200, which covers the wavenumber range of 0–9000 cm –1 and is suitable for temperatures up to 3000 K.