ExoMol line lists – III. An improved hot rotation-vibration line list for HCN and HNC
نویسندگان
چکیده
A revised rotation-vibration line list for the combined hydrogen cyanide (HCN)/hydrogen isocyanide (HNC) system is presented. The line list uses ab initio transition intensities calculated previously and extensive data sets of recently measured experimental energy levels. 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 per cent 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 www.exomol.com.
منابع مشابه
Opacity Data for Hcn and Hnc from a New Ab Initio Line List
A new extensive ab initio rotation-vibration HCN/HNC line list is presented. The line list contains rotation-vibration energy levels, line frequencies, and line strengths for transitions between states with energy less than 18,000 cm 1 and with J 60. This line list greatly improves the quality and range of HCN/HNC data available. It is presently the most extensive and most accurate ab initio HC...
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