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Wavefunctions derived from experiment. III. Topological analysis of crystal fragments by Ian Bytheway; Daniel J. Grimwood; Dylan Jayatilaka is a Materials Science article available to read on EtoBox.

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A constrained wavefunction model has been used to extract a Hartree±Fock wavefunction for C 2 H 2 O 4 Á4H 2 O from both low-angle (sin a! < 0.71 A Ê À1 , 571 re ̄ections) and full (sin a! < 1.00 A Ê À1 , 968 re ̄ections) experimental X-ray diffraction data for crystalline -oxalic acid dihydrate (-C 2 H 2 O 4 Á2H 2 O) using polarized double-and triple-Gaussian basis sets. Properties obtained from the zero- ̄ux partitioning of the total charge-density distribution derived from these wavefunctions, as well as from multipole re®nement of the experimental data, are calculated and compared. This work represents the ®rst calculation of integrated atomic properties derived from the ®tting of Gaussian density functions to experimental X-ray diffraction data. In particular, atomic kinetic energies derived from experimental data are presented for the ®rst time. The results obtained from the constrained (experimental) charge density show qualitatively similar properties to those obtained from conventional ab initio gas-phase calculations, though the quantitative differences are often substantial. The accuracy of integrated properties calculated using this procedure was established from the ana

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Author

Ian Bytheway; Daniel J. Grimwood; Dylan Jayatilaka

Publisher

International Union of Crystallography; International Union of Crystallography (IUCr) (ISSN 0108-7673)

Published

2002

Language

EN

ISBN

9780108767302

Field

Materials Science (Physical Sciences)