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Register a new userExoMol line lists XV: A new hot line list for hydrogen peroxide
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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
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An accurate line list, called XABC, is computed for nitric oxide which covers its pure rotational, vibrational and rovibronic spectra. A mixture of empirical and theoretical electronic transition dipole moments are used for the final calculation of $^{14}mathrm{N}^{16}mathrm{O}$ rovibronic $mathrm{A},^2Sigma^+$ -- $mathrm{X},^2Pi$, $mathrm{B},^2Pi$ -- $mathrm{X}^2Pi$ and $mathrm{C},^2Pi$ -- $mathrm{X},^2Pi$ which correspond to the $gamma$, $beta$ and $delta$ band systems, respectively, as well as minor improvements to transitions within the $mathrm{X},^2Pi$ ground state. The work is a major update of the ExoMol NOname line list. It provides a high-accuracy NO ultraviolet line list covering the complicated regions where the $mathrm{B},^2Pi$-$mathrm{C},^2Pi$ states interact. XABC provides comprehensive data for the lowest four doublet states of NO in the region of $lambda > 160 ~ mathrm{nm}$ ($tilde{ u} < 63~000~mathrm{cm}^{-1}$) for the analysis of atmospheric NO on Earth, Venus or Mars, other astronomical observations and applications. The data is available via www.exomol.com.
Silicon dioxide (SiO$_2$) is expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering its possible detection. Here, we present the first, comprehensive molecular line list for SiO$_2$. The line list, named OYT3, covers the wavenumber range 0,--,6000~cm$^{-1}$ (wavelengths $lambda > 1.67$~$mu$m) and is suitable for temperatures up to $T=3000$~K. Almost 33 billion transitions involving 5.69 million rotation-vibration states with rotational excitation up to $J=255$ have been computed using robust first-principles methodologies. The OYT3 line list is available from the ExoMol database at http://www.exomol.com.
A revised rotation-vibration line list for the combined hydrogen cyanide (HCN) / hydrogen isocyanide (HNC) system is presented. The line list uses {it ab initio} transition intensities calculated previously (Harris et al., ApJ, 2002, 578, 657) and extensive datasets of recently measured experimental energy levels (Mellau, J. Chem. Phys. and J. Mol. Spectrosc. 2010-2011). The resulting line list has significantly more accurate wavelengths than previous ones for these systems. An improved value for the separation between HCN and HNC is adopted leading to an approximately 25% lower predicted thermal population of HNC as a function of temperature in the key 2000 to 3000 K region. Temperature-dependent partition functions and equilibrium constants are presented. The line lists are validated by comparison with laboratory spectra and are presented in full as supplementary data to the article and at url{www.exomol.com}.
Potassium hydroxide (KOH) and sodium hydroxide (NaOH) are expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering their potential detection. Using robust first-principles methodologies, comprehensive molecular line lists for KOH and NaOH that are applicable for temperatures up to $T=3500$ K are presented. The KOH OYT4 line list covers the 0-6000 cm$^{-1}$ (wavelengths $lambda > 1.67$ $mu$m) range and comprises 38 billion transitions between 7.3 million energy levels with rotational excitation up to $J=255$. The NaOH OYT5 line list covers the 0 - 9000 cm$^{-1}$ (wavelengths $lambda > 1.11$ $mu$m) range and contains almost 50 billion lines involving 7.9 million molecular states with rotational excitation up to $J=206$. The OYT4 and OYT5 line lists are available from the ExoMol database at www.exomol.com and should greatly aid the study of hot rocky exoplanets.
The spectrum of dicarbon (C2) is important in astrophysics and for spectroscopic studies of plasmas and flames. The C2 spectrum is characterized by many band systems with new ones still being actively identified; astronomical observations involve eight of these bands. Recently, Furtenbacher et al. (2016, Astrophys. J. Suppl., 224, 44) presented a set of 5699 empirical energy levels for 12C2, distributed among 11 electronic states and 98 vibronic bands, derived from 42 experimental studies and obtained using the MARVEL (Measured Active Rotational-Vibrational Energy Levels) procedure. Here, we add data from 13 new sources and update data from 5 sources. Many of these data sources characterize high-lying electronic states, including the newly detected 3Pig state. Older studies have been included following improvements in the MARVEL procedure which allow their uncertainties to be estimated. These older works in particular determine levels in the C1Pig state, the upper state of the insufficiently characterized Deslandres-dAzambuja (C1Pig-A1Piu) band. The new compilation considers a total of 31323 transitions and derives 7047 empirical(MARVEL) energy levels spanning 20 electronic and 142 vibronic states. These new empirical energy levels are used here to update the 8states C2 ExoMol line list. This updated line list is highly suitable for high-resolution cross-correlation studies in astronomical spectroscopy of, for example, exoplanets, as 99.4% of the transitions with intensities over 10^(-18) cm/molecule at 1000 K have frequencies determined by empirical energy levels.
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