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Vibrational force constants from generalized X-ray scattering factors

✍ Scribed by Robert F. Stewart


Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
416 KB
Volume
26
Category
Article
ISSN
0009-2614

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✦ 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-'.


πŸ“œ SIMILAR VOLUMES


Electric field gradients from generalize
✍ Robert F. Stewart πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 326 KB

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