el-Kader M S A, el-Sheikh S M, Bancewicz T, Hellmann R
Department of Engineering Mathematics and Physics, Faculty of Engineering, Cairo University, Giza 12211, Egypt.
J Chem Phys. 2009 Jul 28;131(4):044314. doi: 10.1063/1.3180823.
The binary isotropic and anisotropic collision-induced light scattering spectra of gaseous methane at room temperature are analyzed in terms of a recent ab initio intermolecular potential and interaction-induced pair polarizability trace and anisotropy models, using quantum line-shapes computations. The translational spectra at relatively low frequencies are determined largely by the effects of bound and free transitions. At intermediate frequencies the spectra are sensitive to both the attractive part of the potential and the short-range part of the polarizability trace and anisotropy. The high frequency wings are discussed in terms of the collision-induced rotational Raman effect and estimates for the dipole-quadrupole polarizability A and the dipole-octopole polarizability E are obtained and checked with recent ab initio theoretical values.
利用量子线形计算，根据最近的从头算分子间势以及相互作用诱导的对极化率迹线和各向异性模型，分析了室温下气态甲烷的二元各向同性和各向异性碰撞诱导光散射光谱。相对低频的平动光谱在很大程度上由束缚跃迁和自由跃迁的效应决定。在中频时，光谱对势的吸引部分以及极化率迹线和各向异性的短程部分都很敏感。根据碰撞诱导转动拉曼效应讨论了高频翼，并获得了偶极 - 四极极化率A和偶极 - 八极极化率E的估计值，并与最近的从头算理论值进行了核对。
