Physics Department, University of Texas, Austin, Texas 78712, USA.
J Phys Chem A. 2011 Jun 30;115(25):6805-12. doi: 10.1021/jp109441f. Epub 2011 Jan 5.
An interaction-induced dipole surface (IDS) and a potential energy surface (PES) of collisionally interacting molecular hydrogen pairs H(2)-H(2) was recently obtained using quantum chemical methods (Li, X.; et al. Computational Methods in Science and Engineering, ICCMSE. AIP Conf. Proc. 2009, ; see also Li, X.; et al. Int. J. Spectrosc. 2010, ID 371201). The data account for substantial rotovibrational excitations of the H(2) molecules, as encountered at temperatures of thousands of kelvin (e.g., in the atmospheres of "cool" stars). In this work we use these results to compute the binary collision-induced absorption (CIA) spectra of dense hydrogen gas in the infrared at temperatures up to several thousand kelvin. The principal interest of the work is in the spectra at such higher temperatures, but we also compare our computations with existing laboratory measurements of CIA spectra of dense hydrogen gas and find agreement.
最近，我们使用量子化学方法得到了碰撞相互作用的双分子氢对 H(2)-H(2)的相互诱导偶极表面（IDS）和势能表面（PES）（Li，X.等。科学与工程中的计算方法，ICCMSE。AIP 会议录 2009 年；另见 Li，X.等。Int。J. Spectrosc. 2010，ID 371201）。这些数据考虑了 H(2)分子的大量的转动-振动激发，这些激发通常出现在几千开尔文的温度下（例如，在“冷”恒星的大气层中）。在这项工作中，我们使用这些结果来计算在几千开尔文的温度范围内，稠密氢气的红外双体碰撞诱导吸收（CIA）光谱。这项工作的主要兴趣在于更高温度下的光谱，但我们也将我们的计算与现有的实验室测量的稠密氢气 CIA 光谱进行了比较，发现结果一致。
