title: Imaging rotations and vibrations in polyatomic molecules with X-ray scattering.
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.
authors.affiliation: EaStCHEM, School of Chemistry, University of Edinburgh, David Brewster Road, EH9 3FJ Edinburgh, UK. Adam.Kirrander@ed.ac.uk.
authors.forename: Andrés
authors.initials: A
authors.lastname: Moreno Carrascosa
authors.affiliation: EaStCHEM, School of Chemistry, University of Edinburgh, David Brewster Road, EH9 3FJ Edinburgh, UK. Adam.Kirrander@ed.ac.uk.
authors.forename: Thomas
authors.initials: T
authors.lastname: Northey
authors.affiliation: EaStCHEM, School of Chemistry, University of Edinburgh, David Brewster Road, EH9 3FJ Edinburgh, UK. Adam.Kirrander@ed.ac.uk.
authors.forename: Adam
authors.identifier: http://orcid.org/0000-0002-3347-8137
authors.initials: A
authors.lastname: Kirrander