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Quantum crystallography.

ABSTRACT: Approximate wavefunctions can be improved by constraining them to reproduce observations derived from diffraction and scattering experiments. Conversely, charge density models, incorporating electron-density distributions, atomic positions and atomic motion, can be improved by supplementing diffraction experiments with quantum chemically calculated, tailor-made electron densities (form factors). In both cases quantum chemistry and diffraction/scattering experiments are combined into a single, integrated tool. The development of quantum crystallographic research is reviewed. Some results obtained by quantum crystallography illustrate the potential and limitations of this field.

SUBMITTER: Grabowsky S

PROVIDER: S-EPMC5576428 | biostudies-literature | 2017 Jun

REPOSITORIES: biostudies-literature

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Quantum crystallography.

Grabowsky Simon S Genoni Alessandro A Bürgi Hans-Beat HB

Chemical science 20170327 6

Approximate wavefunctions can be improved by constraining them to reproduce observations derived from diffraction and scattering experiments. Conversely, charge density models, incorporating electron-density distributions, atomic positions and atomic motion, can be improved by supplementing diffraction experiments with quantum chemically calculated, tailor-made electron densities (form factors). In both cases quantum chemistry and diffraction/scattering experiments are combined into a single, in ...[more]

PMID: 28878872

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