High-pressure stability, structure and compressibility ofCmcm -MgAl2O4: an ab initio study
โ Scribed by M. Catti
- Publisher
- Springer-Verlag
- Year
- 2001
- Tongue
- English
- Weight
- 177 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0342-1791
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
We report the results of an ab initio study of CI-. HOCI complexes. Structures and harmonic vibrational frequencies are determined using second-order Moller-Plesset perturbation theory and coupled-cluster methods. Two conformer S are found to be stable minima for the CI--HOCI complex. The minimum en