ExoMol line lists XV: A new hot line list for hydrogen peroxide

TL;DR

This paper presents a comprehensive and accurate computed line list for hydrogen peroxide, suitable for high-temperature applications up to 1250 K, improving spectral data for scientific and atmospheric research.

Contribution

A new high-accuracy, extensive line list for hydrogen peroxide was generated using advanced computational methods, covering a broad temperature and spectral range.

Findings

Line list contains 20 billion transitions for H2O2

Achieves better than 10% accuracy in line intensities

RMS error of 0.152 cm^-1 in line positions

Abstract

A computed line list for hydrogen peroxide, H$_2{}^{16}$O$_2$, applicable to temperatures up to $T=1250$~K is presented. A semi-empirical high accuracy potential energy surface is constructed and used with an {\it ab initio} dipole moment surface as input TROVE to compute 7.5 million rotational-vibrational states and around 20 billion transitions with associated Einstein-$A$ coefficients for rotational excitations up to $J=85$. The resulting APTY line list is complete for wavenumbers below 6~000 cm$^{-1}$ ($\lambda < 1.67$~$\mu$m) and temperatures up to 1250~K. Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN database and literature. Our rms with line positions from the literature is 0.152 \cm\ and our absolute intensities agree better than 10\%. The full line list is available from the CDS databas