稠密氢氦、氘氦和氚氦混合气体碰撞诱导吸收光谱的比较

M. Abel, L. Frommhold, Xiaoping Li, Katherine L.C. Hunt
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引用次数: 5

摘要

我们最近确定了碰撞H2-He配合物的诱导偶极子表面(IDS)和势能表面(PES)。我们利用这些表面计算了H2分子与He原子相互作用和D2分子与He原子相互作用的二元碰撞诱导吸收光谱。这里我们将这些计算扩展到T2分子与He原子相互作用的情况。虽然所有氢同位素X = H, D或T的X2-He的电子结构几乎相同,但不同碰撞对的碰撞动力学和分子散射波函数是不同的。我们已经计算了光谱高达9000 K的温度和频率高达20000 cm−1。本文比较了不同氢同位素碰撞诱导吸收光谱的计算结果。虽然我们观察到我们对H2-He和D2-He碰撞配合物的计算和实验室测量之间有合理的一致性,但没有对T2-He碰撞配合物的实验室测量,必须依靠基本理论,并得到其他同位素理论和实验之间一致性的支持。
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Comparison of the Calculated Collision-Induced Absorption Spectra by Dense Hydrogen-Helium, Deuterium-Helium, and Tritium-Helium Gas Mixtures
We have recently determined the induced dipole surface (IDS) and potential energy surface (PES) of collisional H2-He complexes. We have used these surfaces to compute the binary collision-induced absorption spectra of H2 molecules interacting with He atoms and of D2 molecules interacting with He atoms. Here we extend these calculations to the case of T2 molecules interacting with He atoms. Whereas the electronic structure of X2-He is virtually the same for all hydrogen isotopes X = H, D, or T, the collisional dynamics and molecular scattering wave functions are different for the different collisional pairs. We have calculated spectra up to a temperature of 9000 K and frequencies up to 20,000 cm−1. Here we compare the calculated collision-induced absorption spectra for the different hydrogen isotopes. While we have observed reasonable agreement between our calculations and laboratory measurements for the collisional H2-He and D2-He complexes, there are no laboratory measurements for T2-He collisional complexes, and one must rely on the fundamental theory, supported by the agreement between theory and experiment for the other isotopes.
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Multi-electron atoms Interaction of one-electron atoms with radiation One-electron atoms Molecules: general features Electronic structure of molecules
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