## Abstract From the comparison of the experimental values of structure factors with the calculated ones in sp^3^‐bond approach the wave functions of boron phosphide compound were refined. It is shown that forming of the compound causes localization (compression) of the wave functions of valence e
Refinement of wave-functions of valence electrons of diamond using experimental compton profiles
✍ Scribed by Prof. N. N. Sirota; A. F. Revinsky
- Publisher
- John Wiley and Sons
- Year
- 1976
- Tongue
- English
- Weight
- 224 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0232-1300
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
Refinement of wave‐functions of valence electrons of diamond is performed using the available experimental Compton profiles obtained by the data on X‐ray and γ‐ray scattering. The wave‐function of valence electrons is taken in the approximation of sp^3^‐hybridization. Atomic scattering factors predicted by the refined wave‐functions are in a satisfactory agreement with the experimental data (Göttlicher et al.).
📜 SIMILAR VOLUMES
It is demonstrated how one can refiie a given approximate momentum density distribution using a constraint of the experimental electronic energy. The technique developed is based on the cakulus of variations. This technique has been applied to ionic solids such as LiF, LiCI, NaF, N&I, hIgO,EF and KC
Very good agreement between the observed and the calculated intensities was obtained using the Pearson VII profile shape function. The variable exponent m could be refined only in the damped iterations involving exclusively the profile parameters. Simultaneous refinement of the rn with the positiona