三维非对称陀螺分子X射线散射的计算研究
Computational studies of x-ray scattering from three-dimensionally-aligned asymmetric-top molecules
摘要：
本文从理论和数值上分析了椭圆偏振激光作用下三维排列的非对称陀螺分子的X射线散射。采用刚性转子模型。假设极化率张量的主轴与转动惯量张量的主轴重合。在哈密顿量的几个对称性的识别和利用，以提高效率的求解依赖于时间的薛定谔方程的每个旋转状态最初填充在一个热系综。利用相位恢复算法，从一个准衍射排列的样品的结构重建的可行性说明了有机分子萘。可实现的空间分辨率强烈地依赖于激光参数、初始旋转温度和X射线脉冲持续时间。我们证明，当激光峰值强度为5 TW/cm ^2，激光脉冲持续时间为100 ps，旋转温度为10 mK，X射线脉冲持续时间为1 ps时，可以以1 μ s的分辨率探测分子结构。
英文摘要：
We theoretically and numerically analyze x-ray scattering from asymmetric-top molecules three-dimensionally aligned using elliptically polarized laser light. A rigid-rotor model is assumed. The principal axes of the polarizability tensor are assumed to coincide with the principal axes of the moment of inertia tensor. Several symmetries in the Hamiltonian are identified and exploited to enhance the efficiency of solving the time-dependent Schrödinger equation for each rotational state initially populated in a thermal ensemble. Using a phase-retrieval algorithm, the feasibility of structure reconstruction from a quasi-adiabatically-aligned sample is illustrated for the organic molecule naphthalene. The spatial resolution achievable strongly depends on the laser parameters, the initial rotational temperature, and the x-ray pulse duration. We demonstrate that for a laser peak intensity of 5 TW/cm^2, a laser pulse duration of 100 ps, a rotational temperature of 10 mK, and an x-ray pulse duration of 1 ps, the molecular structure may be probed at a resolution of 1 Å.
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