Ab initio study of the structural properties of magnesium
โ Scribed by M.Y. Chou; Marvin L. Cohen
- Book ID
- 107854824
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 299 KB
- Volume
- 57
- Category
- Article
- ISSN
- 0038-1098
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Large basis and weIl\_correiated ab initio electronic structure cdlcuiations have been performed on the simple h&(I) salts, h&F2 and Mg2CI,. The electron withdrswing power of the halogens gives rise to significant metal-metal bonding and consequently these as yet unobservccl. univalent salts are cal
Based on ab initio total energy calculations, the structural, electronic and magnetic properties of RhH alloy with both cubic and tetrahedral structures are investigated as a function of the volume. It is shown that NaCl-type cubic structure is more stable than the tetrahedral one energetically as o
## Abstract Using a 6โ311G\*\* basis set with estimation of correlation energy at the MP2 level, structural and energetic data for 40 molecular species containing magnesium have been calculated. For about half the species studied, further energetic data were obtained using Pople's G2 method. Enthal