On electron correlation in NaCl2
| Autor: | Francisco B. C. Machado, Guan-Zhi Ju, Ernest R. Davidson |
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| Rok vydání: | 1995 |
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| Zdroj: | International Journal of Quantum Chemistry. 54:299-304 |
| ISSN: | 1097-461X 0020-7608 |
| DOI: | 10.1002/qua.560540505 |
| Popis: | This article reports the intrapair and interpair electron correlation energies of the radical NaCl2. The total interpair correlation energy dominates. Hence, the interpair electron correlation energy must be considered in building models for correcting computed correlation energies. The 6-311+G* basis set recovers only 32% of the total estimated correlation energy and 44% of this amount came from the core electrons. © 1995 John Wiley & Sons, Inc. |
| Databáze: | OpenAIRE |
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