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- W2108528596 abstract "Accurate formulae for the convolution of atomic one-electron density functions onto anisotropic Gaussian distribution functions are presented. Theoretical time average electron density functions for some first row atoms at various degrees of resolution are analyzed by variation of Debye–Waller factors. The calculations show that for present day precision in thermal parameters Fourier difference maps suffer an unmanageable bias near the time-average nuclear positions. Residual densities at distances greater than 0.4 Å from time-average nuclear positions are affected only marginally by errors in atomic thermal parameters. The upper limit in sin θ/λ for proper reconstruction of valence densities is also studied. For the room temperature case, 0.8 Å−1 in sin θ/λ is adequate; for low temperature work (~ − 180°C) 1.2 Å−1 is more appropriate." @default.
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- W2108528596 date "1968-09-01" @default.
- W2108528596 modified "2023-09-23" @default.
- W2108528596 title "The influence of thermal parameters on electron density maps" @default.
- W2108528596 doi "https://doi.org/10.1107/s0567739468001105" @default.
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