Table 2. Ground-State Properties of the Fluoride Clustersa.
| cluster | RM–F [Å] | Efrag [eV] | IEV [eV] | EAV [eV] |
|---|---|---|---|---|
| MgF2 | 1.747 (1.72) | 12.94 (12.1) | 0.45 (−0.4) | |
| (MgF2)2 | 1.997 (2.06) | 2.47 (3.6) | 12.19 (11.5) | 0.71 (−0.4) |
| (MgF2)3 | 1.867 (1.86) | 2.56 (3.5) | 11.91(11.3) | 0.76 (−0.4) |
| CaF2 | 1.997 (2.06) | 11.52 (9.3) | 0.69 (0.0) | |
| (CaF2)2 | 2.166 (2.2) | 2.67 (4.0) | 11.08 (8.9) | 1.03 (1.6) |
| (CaF2)3 | 2.187 (2.24) | 2.83 (4.8) | 10.68 (8.9) | 0.84 (1.1) |
| SrF2 | 2.130 (2.2) | 10.94 (9.0) | 0.78 (0.1) | |
| (SrF2)2 | 2.316 (2.31) | 2.56 (3.9) | 10.55(10.2) | 0.96 (1.4) |
| (SrF2)3 | 2.332 (2.38) | 2.83 (4.7) | 10.13 (8.8) | 0.80 (0.3) |
| BaF2 | 2.245 (2.33) | 10.58 (8.1) | 0.61 (3.6) | |
| (BaF2)2 | 2.29 (2.47) | 2.31(3.7) | 9.93 (7.7) | 0.69 (2.1) |
| (BaF2)3 | 2.56 (2.52) | 2.58 (4.5) | 9.70 (7.4) | 0.56 (2.4) |
a
The average distance between the metal and the fluorine atom RM–F, the fragmentation energy Efrag, the vertical ionization energy IEV, and vertical electron affinity EAV are listed. In parentheses, the corresponding data from the work of Pandey et al.28 are given.