Showing papers by "Ahmed Al-Refaie published in 2016"
TL;DR: The ExoMol database as mentioned in this paper provides extensive line lists of molecular transitions which are valid over extended temperature ranges, including lifetimes of individual states, temperature-dependent cooling functions, Lande g-factors, partition functions, cross sections, k-coefficients and transition dipoles with phase relations.
421 citations
TL;DR: In this article, a semi-empirical high-accuracy potential energy surface is constructed and used with an 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.
Abstract: A computed line list for hydrogen peroxide, H216O2, applicable to temperatures up to T = 1250 K is presented. A semi-empirical high-accuracy potential energy surface is constructed and used with an 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 6000 cm−1 (λ < 1.67 μm) and temperatures up to 1250 K. Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN data base and literature. Our rms with line positions from the literature is 0.152 cm−1 and our absolute intensities agree better than 10 per cent. The full line list is available from the CDS data base as well as at www.exomol.com.
29 citations