| タイトル | Determination of the structure and bond energies of NiO2 and CuO2 |
| 著者（英） | Langhoff, Stephen R.; Bauschlicher, Charles W., Jr.; Partridge, Harry; Sodupe, Mariona |
| 著者所属（英） | NASA Ames Research Center |
| 発行日 | 1993-01-01
1993 |
| 言語 | eng |
| 内容記述 | On the basis of extensive ab initio calculations, we estimate the metal-O2 binding energies of NiO2 and CuO2 to be 48 +/- 7 and 18 +/- 4 kcal/mol, respectively. We feel that the experimental estimate of 57 +/- 10 kcal/mol for the binding energy of NiO2 is slightly too large, while we are in complete agreement with the experimental estimate of 15 +10/-5 kcal/mol for CuO2. While the 1A1 ground state of NiO2 definitely has a side-on C(2v) structure, matrix isolation studies suggest that CuO2 has an end-on C(s) structure. Calculations at the coupled-cluster singles plus doubles level with a perturbational estimate of triple excitations, CCSD(T), produce a 2A2 state with C(2v) as a global minimum. However, the entire 2A-double prime ground-state surface is exceedingly flat, precluding a reliable determination of the gas-phase equilibrium structure. |
| NASA分類 | ATOMIC AND MOLECULAR PHYSICS |
| レポートNO | 93A38462 |
| 権利 | Copyright |
| URI | https://repository.exst.jaxa.jp/dspace/handle/a-is/317480 |
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