Theoretical study of the structure and stability of the Na2Cl+, NaCl2−, Na3Cl2+, and Na2Cl3−ions
✍ Scribed by T. P. Pogrebnaya; A. M. Pogrebnoi; L. S. Kudin
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 2007
- Tongue
- English
- Weight
- 124 KB
- Volume
- 48
- Category
- Article
- ISSN
- 0022-4766
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Ab initio electronic structure calculations are reported for 16 electronic states of Na2CI. Geometric parameters for the X 2A~ ground state are calculated at the SCF level and at the MRD-CI level by including 9 and 25 correlated electrons, respectively, with different basis sets. The potential energ
have been used to determine activity coeffcients of Na,O in molten NaCl, Na,SO,, and Na,CO,. Extreme negative deviations from Raoult's law were observed (y -z 10e3). In NaCl and Na,SO,, y is independent of concentration below 1 m/o Na,O, but in Na,CO,, the activity is nearly independent of concentra