| タイトル | Gallium Compounds: A Possible Problem for the G2 Approaches |
| 著者（英） | Melius, Carl F.; Allendorf, Mark D.; Bauschlicher, Charles W., Jr.; Arnold, James |
| 著者所属（英） | NASA Ames Research Center |
| 発行日 | 1998-01-01 |
| 言語 | eng |
| 内容記述 | The G2 atomization energies of fluorine and oxygen containing Ga compounds are greatly in error. This arises from an inversion of the Ga 3d core orbital and the F 2s or O 2s valence orbitals. Adding the Ga 3d orbital to the correlation treatment or removing the F 2s orbitals from the correlation treatment are shown to eliminate the problem. Removing the O 2s orbital from the correlation treatment reduces the error, but it can still be more than 6 kcal/mol. It is concluded that the experimental atomization energy of GaF2 is too large. |
| NASA分類 | Inorganic, Organic and Physical Chemistry |
| 権利 | No Copyright |
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