The electronic contributions to the clcctric field gradient for Nz are studied with the USC ofgenerali7ed X-r&y scattcring factors. Vibrational effects are neglected. It is shown for this example that the rclcvant charge density features are well within the resolution of the X-ray diffraction eupcri
β¦ LIBER β¦
Vibrational force constants from generalized X-ray scattering factors
β Scribed by Robert F. Stewart
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 416 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
Generalized X-ray scattering factors have been extracted from an accurate one-electron density function of molecular hydrogen. With the approximation that the atomic densities perfectIy follow the nuclei. vibrational fore constants are given in terms of sum rules for the generalized X-ray scattering factors. Calculated (experimental) results for Hz are ke = 5.76 (5 -73) mdyne A -* , Ze = -38.7 (-36.9) mdyne A-' and me = 246 (235) mdyne A-'.
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