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首页> 外文期刊>The Journal of Chemical Physics >COMPUTER SIMULATION STUDY OF RAYLEIGH AND RAMAN SPECTRA AND SPECTRAL MOMENTS OF FLUID C2H6
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COMPUTER SIMULATION STUDY OF RAYLEIGH AND RAMAN SPECTRA AND SPECTRAL MOMENTS OF FLUID C2H6

机译：C2H6流体的瑞雷，拉曼光谱和光谱矩的计算机模拟研究

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Depolarized Rayleigh and Raman scattering from fluids is composed of orientational (OR), collision induced (CI), and cross (X) contributions. In order to investigate the influence of the interaction induced terms (CI and X) on allowed spectra (OR), C2H6, a molecule with a small ratio of the anisotropic part gamma to the isotropic part gamma of the polarizability is considered. Both Rayleigh and nu(3) Raman correlation functions were determined by molecular dynamics (MD) computer simulation and compared with experiment. The investigations extend over a wide range of densities (0.67 rho(c)-2.85 rho(c), where rho(c) is the critical density, rho(c)=0.206 g/cm(3)). The different contributions to the time correlation functions (TCFs) were simulated within the frame of a first-order center-center dipole-induced-dipole polarizability model. The potential model used was a standard two-site Lennard-Jones potential. Details concerning partial OR, CI, and X correlation functions and second moments for Rayleigh and Raman scattering are presented. At the lower densities a large CI and a smaller X contribution to the total Rayleigh TCF is found. At higher densities the X and CI contributions increase but tend to cancel each other so that the OR contribution becomes more important. Concerning the Rayleigh second spectral moments an explanation of the minimum of the experimental second moment observed at intermediate densities and of the increase of the second moment with density for higher densities is presented. Both the Raman TCFs and second moments are essentially orientational due to the large polarizability anisotropy derivative gamma'. (C) 1995 American Institute of Physics. [References: 40]
机译：来自流体的去极化瑞利和拉曼散射由取向（OR），碰撞诱导（CI）和交叉（X）贡献组成。为了研究相互作用诱导项（CI和X）对允许光谱（OR）C2H6的影响，考虑了极化率的各向异性部分γ与各向同性部分γ的比例小的分子。 Rayleigh和nu（3）拉曼相关函数均通过分子动力学（MD）计算机模拟确定，并与实验进行了比较。研究范围广泛（密度为0.67 rho（c）-2.85 rho（c），其中rho（c）是临界密度，rho（c）= 0.206 g / cm（3））。在一阶中心-中心偶极子诱发的偶极子极化率模型的框架内，模拟了对时间相关函数（TCF）的不同贡献。使用的势模型是标准的两点Lennard-Jones势。给出了有关部分OR，CI和X相关函数以及Rayleigh和Raman散射的第二矩的详细信息。在较低的密度下，会发现较大的CI和较小的X对总瑞利TCF的贡献。在较高的密度下，X和CI贡献增加，但往往会相互抵消，因此OR贡献变得更加重要。关于瑞利第二频谱矩，给出了在中等密度下观察到的实验第二矩的最小值以及对于更高密度下第二矩随密度的增加的解释。由于大的极化率各向异性导数γ′，拉曼TCF和第二矩都基本上是定向的。 （C）1995年美国物理研究所。 [参考：40]

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