Hyperfine-resolved rotation-vibration line list of ammonia (NH$_3$)

TL;DR

This paper presents a detailed hyperfine-resolved rotation-vibration line list for ammonia (NH3), incorporating nuclear quadrupole effects, computed with high-accuracy methods, aiding future spectroscopic and astronomical research.

Contribution

It provides the first comprehensive hyperfine-resolved line list for NH3 using first principles calculations with an empirically refined potential energy surface.

Findings

Excellent agreement with experimental data

Includes transitions up to 8000 cm$^{-1}$ and F ≤ 14

Facilitates high-resolution spectroscopic studies

Abstract

A comprehensive, hyperfine-resolved rotation-vibration line list for the ammonia molecule ($^{14}$NH$_3$) is presented. The line list, which considers hyperfine nuclear quadrupole coupling effects, has been computed using robust, first principles methodologies based on a highly accurate empirically refined potential energy surface. Transitions between levels with energies below $8000$~cm$^{-1}$ and total angular momentum $F\leq14$ are considered. The line list shows excellent agreement with a range of experimental data and will significantly assist future high-resolution measurements of NH$_3$, both astronomically and in the laboratory.