An ab Initio Study of the Structures and Relative Stabilities of Doubly Charged [(NaCl) m (Na) 2 ] 2+ Cluster Ions
✍ Scribed by Aguado, Andrés
- Book ID
- 126854968
- Publisher
- American Chemical Society
- Year
- 2001
- Tongue
- English
- Weight
- 156 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0022-3654
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📜 SIMILAR VOLUMES
RHF-SCF calculations with large basis sets, including d-functions, were carried out to investigate the interaction of lithium and sodium atoms with NO2 and to determine the molecular geometries of the charge-transfer complexes, LiNOl and NaNO,. Calculations predict a complex topology consisting of b
A b inztio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MHzN2, where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of th