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arXiv 2101.03375physics.chem-phphysics.app-ph
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气相光电子散射测定对映体结构的新途径

A new route for enantio-sensitive structure determination by photoelectron scattering on molecules in the gas phase

K. Fehre, N. M. Novikovskiy, S. Grundmann, G. Kastirke, S. Eckart, F. Trinter, J. Rist, A. Hartung, D. Trabert, Ch. Janke, M. Pitzer, S. Zeller, F. Wiegandt, M.… 展开作者

K. Fehre, N. M. Novikovskiy, S. Grundmann, G. Kastirke, S. Eckart, F. Trinter, J. Rist, A. Hartung, D. Trabert, Ch. Janke, M. Pitzer, S. Zeller, F. Wiegandt, M. Weller, M. Kircher, G. Nalin, M. Hofmann, L. Ph. H. Schmidt, A. Knie, A. Hans, L. Ben Ltaief, A. Ehresmann, R. Berger, H. Fukuzawa, K. Ueda, H. Schmidt-Böcking, J. B. Williams, T. Jahnke, R. Dörner, Ph. V. Demekhin, M. S. Schöffler

摘要:

X射线和电子衍射是确定分子结构的有力工具。对气相中随机取向分子的研究涉及无法生成分子晶体或需要解决无相互作用分子结构的情况。这样的研究通常产生部分几何信息,如原子间距离。在这里,我们提出了一种互补的方法,它允许获得洞察的结构,手性,甚至详细的几何特征的分子在气相中。我们的方法结合了库仑爆炸成像,编码在核壳光电子的分子框架衍射图案和从头计算的信息。使用环状分析方案,我们能够推导出特定的分子坐标,甚至对手性分子的手性和单个原子的位置具有灵敏度,例如,质子

英文摘要:

X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free molecular structure is to be addressed. Such studies usually yield partial geometrical information, such as interatomic distances. Here, we present a complementary approach, which allows obtaining insight to the structure, handedness and even detailed geometrical features of molecules in the gas phase. Our approach combines Coulomb explosion imaging, the information that is encoded in the molecular frame diffraction pattern of core-shell photoelectrons and ab initio computations. Using a loop-like analysis scheme we are able to deduce specific molecular coordinates with sensitivity even to the handedness of chiral molecules and the positions of individual atoms, as, e.g., protons.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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