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Issue 11, 2017
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Imaging rotations and vibrations in polyatomic molecules with X-ray scattering

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Abstract

An approach for calculating elastic X-ray scattering from polyatomic molecules in specific electronic, vibrational, and rotational states is presented, and is used to consider the characterization of specific states in polyatomic molecules using elastic X-ray scattering. Instead of the standard independent atom model (IAM) method, the X-ray scattering is calculated directly from ab initio wavefunctions. The role of molecular symmetry and Friedel's law is examined, with the molecules BF3, C5H5, NF3, and 1,3-cyclohexadiene used as specific examples. The contributions to the elastic X-ray scattering from the electronic, vibrational, and rotational portions of the molecular wavefunction are examined in CS2. In particular, it is observed that the rotational states give rise to distinct signatures in the scattering signal.

Graphical abstract: Imaging rotations and vibrations in polyatomic molecules with X-ray scattering

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Publication details

The article was received on 04 Oct 2016, accepted on 24 Feb 2017 and first published on 24 Feb 2017


Article type: Paper
DOI: 10.1039/C6CP06793J
Citation: Phys. Chem. Chem. Phys., 2017,19, 7853-7863
  • Open access: Creative Commons BY-NC license
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    Imaging rotations and vibrations in polyatomic molecules with X-ray scattering

    A. Moreno Carrascosa, T. Northey and A. Kirrander, Phys. Chem. Chem. Phys., 2017, 19, 7853
    DOI: 10.1039/C6CP06793J

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