ExoMol line lists - III. An improved hot rotation-vibration line list for HCN and HNC
ExoMol line lists - III. An improved hot rotation-vibration line list for HCN and HNC
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DOI：
10.1093/mnras/stt2011
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发表时间：
2014-01-01
影响因子：
4.8
通讯作者：
Tennyson, Jonathan
中科院分区：
文献类型：
--
作者：
Barber, R. J.;Strange, J. K.;Tennyson, Jonathan
本文提出了一个修正的氰化氢（HCN）/异氰化氢（HNC）混合体系的转动-振动谱线表。线列表使用从头计算过渡强度计算和最近测量的实验能级的广泛数据集。对于这些系统，所得到的线路列表具有比先前的线路列表显著更准确的波长。HCN和HNC之间的分离的改进值被采用，导致约25%的HNC作为温度的函数，在关键的2000至3000 K区域的预测的热人口较低。温度依赖的分配函数和平衡常数。通过与实验室光谱进行比较来验证线条列表，并将其完整地作为文章的补充数据和www.exomol.com提供。
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.