In this paper we present Compton profile study on Nb x Mo 1--x (x = 0.25, 0.50, 0.75) alloys. The measurements have been made using 59.54 keV g-rays from 5 Ci Am 241 source. The results are compared with available KKR-ATA band calculations and the superposition of APW and LCGO Compton profiles of Nb
Extraction of molecular electron momentum densities from electron density contour maps
โ Scribed by Shridhar R. Gadre; Shridhar P. Gejji
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 448 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
Electron momentum densities and Compton profiks for some linear di-and Q-i-atomic heteronuckar molecules have been extracted from the esclusive knowledge of electron density in the coordinate space, p(r). The procedure developed is based upon semi-classical considerations. The application of the present method to experimentally available electron dencontour maps is discussed.
๐ SIMILAR VOLUMES
## Abstract In this study, the two small molecules HS(CH)(CH~2~), **1**, and F(CH)~4~F, **2**, are presented, which yield different chemical interpretations when __one and the same__ density is interpreted either by means of Natural Bond Orbital and subsequent Natural Resonance Theory application o
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