Electron diffraction from oriented molecules and implications for molecular structure analysis

Böwering, N.; Volkmer, M.; Meier, Ch.; Lieschke, J.; Dreier, R.

doi:10.1016/0022-2860(95)08586-k

Cited by 12 publications

(8 citation statements)

References 4 publications

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“…(3)) with a charge density that includes the nuclear charges. [57][58][59][60] Structural dynamics based on time-resolved elastic x-ray scattering has the potential to advance our experimental and theoretical understanding of how nuclei and electrons move during chemical reactions, and in particular our understanding of photochemical reactions, taking us towards the ultimate goal of de novo design of materials and molecules with specific optical, electric, photochemical or mechanical properties.…”

Section: Future Prospectsmentioning

confidence: 99%

Ab InitioCalculation of Molecular Diffraction

Northey

Zotev

Kirrander

2014

J. Chem. Theory Comput.

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We discuss the application of ab initio X-ray diffraction (AIXRD) to the interpretation of time-resolved and static X-ray diffraction. In our approach, elastic X-ray scattering is calculated directly from the ab initio multiconfigurational wave function via a Fourier transform of the electron density, using the first Born approximation for elastic scattering. Significant gains in efficiency can be obtained by performing the required Fourier transforms analytically, making it possible to combine the calculation of ab initio X-ray diffraction with expensive quantum dynamics simulations. We show that time-resolved X-ray diffraction can detect not only changes in molecular geometry but also changes in the electronic state of a molecule. Calculations for cis-, trans-, and cyclo-butadiene, as well as benzene and 1,3-cyclohexadiene are included.

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Section: Future Prospectsmentioning

confidence: 99%

Ab InitioCalculation of Molecular Diffraction

Northey

Zotev

Kirrander

2014

J. Chem. Theory Comput.

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“…An alternative route for the experiments proposed in this paper could be to use an electron beam as a probe, instead of x-ray photons. [31][32][33][34][35] Electron diffraction is increasingly becoming a tool for ultrafast dynamics studies, 36 and has the advantage of greater diffraction cross sections than photons. The mathematical form of the operator for electron diffraction is similar to the one for x-ray diffraction in Eq.…”

Section: Experimental Considerationsmentioning

confidence: 99%

X-ray diffraction assisted spectroscopy of Rydberg states

Kirrander

2012

The Journal of Chemical Physics

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X-ray diffraction combined with conventional spectroscopy could provide a powerful means to characterize electronically excited atoms and molecules. We demonstrate theoretically how x-ray diffraction from laser excited atoms can be used to determine electronic structure, including angular momentum composition, principal quantum numbers, and channel populations. A theoretical formalism appropriate for highly excited atoms, and easily extended to molecules, is presented together with numerical results for Xe and H atoms.

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“…The calculations are based on our recently developed ab-initio X-ray diffraction (AIXRD) method 28 , which in this article is linked to vibrational and rotational motion, and are benchmarked against earlier calculations 31 and recent experiments 13 . In this context, it is worth mentioning related work on electron scattering that examined, separately, the theoretical signatures of vibrational 32 or rotational 33,34 states of molecules, with experimental results for partially aligned and state-selected molecules 35,36 demonstrating the potential of state-selective scattering. A related area is scattering from aligned molecules, which aims to minimize rotational averaging and thus enable measurement of scattering factors in the molecular frame.…”

Section: Introductionmentioning

confidence: 99%

Elastic X-ray scattering from state-selected molecules

Northey

Carrascosa

Schäfer

et al. 2016

The Journal of Chemical Physics

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The characterization of electronic, vibrational, and rotational states using elastic (coherent) X-ray scattering is considered. The scattering is calculated directly from complete active space self-consistent field level ab initio wavefunctions for H molecules in the ground-state XΣ and first-excited EFΣ electronic states. The calculated scattering is compared to recent experimental measurements [Y.-W. Liu et al., Phys. Rev. A 89, 014502 (2014)], and the influence of vibrational and rotational states on the observed signal is examined. The scaling of the scattering calculations with basis set is quantified, and it is found that energy convergence of the ab initio calculations is a good indicator of the quality of the scattering calculations.

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Electron diffraction from oriented molecules and implications for molecular structure analysis

Cited by 12 publications

References 4 publications

Ab InitioCalculation of Molecular Diffraction

Ab InitioCalculation of Molecular Diffraction

X-ray diffraction assisted spectroscopy of Rydberg states

Elastic X-ray scattering from state-selected molecules

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