Electron correlation effects are shown to play a major role in determining the relative stability of the various forms of (NaCl),+. The DZh form of (NaCI): is found to be 0.64 eV more stable than the C,, structure. The NaJl+ Cl complexes investigated by other researchers are found not to be potentia
Theoretical study of the structure and stability of dimers (LiBO)2, (LiAlO)2, (LiBS)2, and (LiAlS)2
β Scribed by D. G. Musaev; V. V. Yakobson; O. P. Charkin
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1992
- Tongue
- English
- Weight
- 565 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The geometries and fundamental frequencies of the LiBOF anion and the LiB02 molecule were calculated ab initio at MP2/6-3 I+ G\*. Linear forms have the lowest energy in both cases. The calculated electron affinity (EA ) of LiBOz is nearly the same when usingKoopmans'theorem,aswel1astheAPWHFandAPMP2,
Single crystals of the LiCoO 2 -LiAlO 2 solid solution compounds LiAl 0.32 Co 0.68 O 2 and LiAl 0.71 Co 0.29 O 2 were synthesized by a flux method using alumina crucibles. A single-crystal X-ray diffraction study confirmed the trigonal R 3m space group and the lattice parameters a ΒΌ 2.8056(11) A Λ,