| Autor: |
Bouyer, F1 (AUTHOR), Legendre, J -J (AUTHOR) |
| Předmět: |
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| Zdroj: |
Journal of Chemical Information & Computer Sciences. Jul-Aug1996, Vol. 36 Issue 4, p684-693. 10p. |
| Abstrakt: |
This paper reports a general methodology to reach thermochemical properties of molecules in gas phase. The calculations have been applied to related complexes of industrial interest, concerning the electrowinning of aluminum. This thermochemical prediction is a demonstration of a quantitative analysis after geometry optimizations and frequencies calculations from density functional computations (or any first-principle techniques). [ABSTRACT FROM AUTHOR] |
| Databáze: |
Library, Information Science & Technology Abstracts |
| Externí odkaz: |
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