Physics Department, University of Texas, Austin, Texas 78712, USA.
J Chem Phys. 2012 Jan 28;136(4):044319. doi: 10.1063/1.3676405.
Quantum chemical methods have been used elsewhere to obtain the potential energy surface (PES) and the induced dipole surface (IDS) of H(2)-He collisional complexes at eight different H-H bond distances, fifteen atom-molecule separations, and 19 angular orientations each [X. Li, A. Mandal, E. Miliordos, and K. L. C. Hunt, J. Chem. Phys. 136, 044320 (2012)]. An atom-molecule state-to-state scattering formalism is employed, which couples the collisional molecular complex to the electromagnetic radiation field. In this way, we obtain theoretical collision-induced absorption (CIA) spectra of H(2)-He complexes for frequencies from 0 to 20,000 cm(-1) and temperatures up to 9000 K. The work is based on the fundamental theory and is motivated by current research of certain astronomical objects, such as cool white dwarf stars, cool main sequence stars, M dwarfs, exoplanets, so-called "first" stars. We compare our theoretical results to existing laboratory measurements of CIA spectra; very close agreement of theory and measurement is observed. We also discuss similar previous theoretical efforts.
量子化学方法已被用于获得 H(2)-He 碰撞复合物的势能面 (PES) 和诱导偶极面 (IDS)，涵盖了八个不同的 H-H 键距离、十五个原子-分子分离和每个 19 个角取向[X. Li、A. Mandal、E. Miliordos 和 K. L. C. Hunt，J. Chem. Phys. 136, 044320 (2012)]。采用了一种原子-分子态态散射形式，将碰撞分子复合物与电磁场耦合。通过这种方式，我们获得了 H(2)-He 复合物的理论碰撞诱导吸收 (CIA) 光谱，频率范围从 0 到 20,000 cm(-1)，温度高达 9000 K。这项工作基于基础理论，并受到某些天体物体研究的推动，如冷白矮星、冷主序星、M 矮星、系外行星、所谓的“第一”恒星。我们将我们的理论结果与 CIA 光谱的现有实验室测量进行了比较；观察到理论和测量非常吻合。我们还讨论了类似的先前理论努力。
