Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan.
J Chem Phys. 2018 Mar 14;148(10):104308. doi: 10.1063/1.5011433.
We report an exhaustive compilation of wavelength-dependent matrix elements over the mean polarizability (α¯) and polarizability anisotropy (γ) operators for the rovibrational states of the H, HD, and D molecules together with an accompanying computer program for their evaluation. The matrix elements can be readily evaluated using the provided codes for rovibrational states with J = 0-15 and v = 0-4 and for any laser wavelengths in the interval 182.25-1320.6 nm corresponding to popular, commercially available lasers. The presented results substantially extend the scope of the data available in the literature, both in respect of the rovibrational transitions analyzed and the range of covered laser frequencies. The presented detailed tabulation of accurate polarizability tensor invariants is essential for successful realization of our main long-term goal: developing a universal standard for determining absolute Raman cross sections and absolute Raman intensities in experimental Rayleigh and Raman scattering studies of molecules.
我们报告了 H、HD 和 D 分子的转动-振动态的平均极化率（α¯）和极化率各向异性（γ）算符的波长相关矩阵元的详尽编目，并附有一个配套的计算机程序，用于它们的评估。使用提供的代码，可以轻松地评估 J = 0-15 和 v = 0-4 的转动-振动态以及 182.25-1320.6nm 范围内的任何激光波长的矩阵元，这些激光波长对应于流行的、市售的激光器。所呈现的结果在分析的转动-振动跃迁和覆盖的激光频率范围方面大大扩展了文献中可用数据的范围。准确的极化率张量不变量的详细列表对于实现我们的主要长期目标至关重要：在分子的实验瑞利和拉曼散射研究中确定绝对拉曼截面和绝对拉曼强度的通用标准。
