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First principles versus spherical ion models of the B1 and B2 phases of NaCl

✍ Scribed by Bukowinski, M. S. T.; Aidun, John


Book ID
118671166
Publisher
American Geophysical Union
Year
1985
Tongue
English
Weight
814 KB
Volume
90
Category
Article
ISSN
0148-0227

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πŸ“œ SIMILAR VOLUMES


The floating spherical gaussian orbital
✍ R. C. Rastogi; N. K. Ray πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 230 KB

## Abstract The FSGO model has been used to make __ab initio__ calculations of the geometry of B~2~H ion. The results indicate that the acetylenic structure has the lowest energy (βˆ’43.881 a.u.) and the planar structure has the highest energy (βˆ’43.838 a.u.). The energy of the non‐symmetric structure