Ye Lyuzhou, Rouxel Jérémy R, Asban Shahaf, Rösner Benedikt, Mukamel Shaul
Department of Chemistry and Department of Physics and Astronomy , University of California , Irvine , California 92697 , United States.
Laboratory of Ultrafast Spectroscopy , École Polytechnique Fédérale de Lausanne , Lausanne CH-1015 , Switzerland.
J Chem Theory Comput. 2019 Jul 9;15(7):4180-4186. doi: 10.1021/acs.jctc.9b00346. Epub 2019 Jun 5.
A twisted X-ray beam with orbital angular momentum is employed in a theoretical study to probe molecular chirality. A nonlocal response description of the matter-field coupling is adopted to account for the field short wavelength and the structured spatial profile. We use the minimal-coupling Hamiltonian, which implicitly takes into account the multipole contributions to all orders. The combined interactions of the spin and orbital angular momentum of the X-ray beam give rise to circular-helical dichroism signals, which are stronger than ordinary circular dichroism signals, and may serve as a useful tool for the study of molecular chirality in the X-ray regime.
在一项理论研究中，采用了具有轨道角动量的扭曲X射线束来探测分子手性。采用物质场耦合的非局部响应描述来考虑场的短波长和结构化空间分布。我们使用最小耦合哈密顿量，它隐含地考虑了所有阶次的多极贡献。X射线束的自旋和轨道角动量的联合相互作用产生了圆螺旋二向色性信号，该信号比普通圆二向色性信号更强，并且可能成为X射线波段研究分子手性的有用工具。
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