Laboratoire des Propriétés Optiques des Matériaux et Applications, Université d'Angers, 2 Boulevard Lavoisier, Angers 49045, France.
J Chem Phys. 2009 Nov 28;131(20):204305. doi: 10.1063/1.3264691.
The collision-induced rototranslational hyper-Rayleigh spectra of gaseous H(2)-He mixture are computed and discussed in the binary regime. As the input data we use our ab initio computed H(2)-He collision-induced first dipole hyperpolarizability tensor Deltabeta(R). Both the vector and the septor part of the H(2)-He hyper-Rayleigh spectra are evaluated at room temperature (T=295 K). The spectra are calculated assuming the full quantum computations based on the Schrödinger equation of the relative translational motion in the isotropic H(2)-He potential as well as using semiclassical methods.
我们计算并讨论了双原子气体 H(2)-He 混合物的碰撞诱导转动-平移超瑞利散射光谱。我们使用从头算计算得到的 H(2)-He 碰撞诱导第一偶极超极化率张量 Deltabeta(R)作为输入数据。在室温（T=295 K）下，我们评估了 H(2)-He 超瑞利光谱的矢量和张量部分。我们基于相对平移运动的薛定谔方程以及半经典方法，采用全量子计算来计算光谱。该相对平移运动处于各向同性的 H(2)-He 势能中。
