Table 1 The bond length and electronic properties of Ag2 and V2 dimers
From: Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1–12) Clusters
Dimer | Functional/basis set | R(Å) | De(eV) | VIP(eV) | EA(eV) | f(cm−1) | |||||
---|---|---|---|---|---|---|---|---|---|---|---|
Calc. | Expt. | Calc. | Expt. | Calc. | Expt. | Calc. | Expt. | Calc. | Expt. | ||
Ag2 | PW91PW91/LanL2DZ | 2.58 | 2.53a | 1.78 | 1.65a | 7.96 | 7.65a | 0.97 | 1.02a | 187.0 | 192.4a |
PBEPBE/LanL2DZ | 2.59 | 1.76 | 7.89 | 0.92 | 184.2 | ||||||
BP86/LanL2DZ | 2.58 | 1.75 | 8.05 | 1.08 | 188.4 | ||||||
LSDA/LanL2DZ | 2.50 | 2.35 | 8.87 | 1.52 | 215.2 | ||||||
B3LYP/LanL2DZ | 2.61 | 1.55 | 7.80 | 0.93 | 177.0 | ||||||
V2 | PW91PW91/LanL2DZ | 1.78 | 1.77b | 2.75 | 2.47 ± 0.22b | 6.46 | 6.35b | 0.46 | 657.3 |