Ab Initio Study of B n H n and B n (NH 2 ) n ( n = 3−6) Species. A Comparison of Classical and Nonclassical Structures
✍ Scribed by McKee, Michael L.
- Book ID
- 127116352
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 245 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0020-1669
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📜 SIMILAR VOLUMES
The structure and stability of Na(H,O),, and Na(NH,). (n= 1-6) have been calculated at the HF/3-21G level. For n24 Na(HIO), is a surface complex, where Na atom tends to be situated on the surface of (H,O), cluster. Na(NI-$), is an inclusion complex where Na is surrounded by NH3 molecules. Water-wate
Quantum mechanical ab initio calculations at the MP2/6-3 lG\* level are performed on two proton bound dimer systems, [HsN-H-NHs]+ and [ H2N-H-OH,] +. Several calculations using a medium-size polarized basis set were performed as a check of the 6-3 IG\* results. Energies are calculated at heavy-atom