Table 3. Spectroscopic Constants of the X2Σ+ Ground States of M–Kr (M = Rb, Cs, and Fr) Systems.
| system | state | Re (a0) | De (cm–1) | ωe (cm–1) | ωexe (cm–1) | Be (cm–1) | refa |
|---|---|---|---|---|---|---|---|
| Rb–Kr | X2Σ+ (5s) | 9.91 | 80 | 9.39 | 0.69 | 0.014542 | this work |
| 9.4 | 72.3 | (16) | |||||
| 9.52 | 78.7 | 9.6 | (35) | ||||
| 9.95 | 65.2 | 8.2 | PBE/CCSD (36) | ||||
| 9.84 | 71.3 | 8.5 | PBE/CCSD(T) (36) | ||||
| 9.89 | 69.3 | 8.4 | LDA/CCSD(T)36 | ||||
| 10.47 | 48.1 | 6.6 | CCSD(T)36 | ||||
| 9.84 | 71.3 | 8.5 | (55) | ||||
| 9.99 | 73 | (57) | |||||
| 10.21 | 60.74829 | (58) | |||||
| Cs–Kr | X2Σ+ (6s) | 10.17 | 76 | 6.50 | 0.11 | 0.011353 | this work |
| 9.6 | 70.1 | (16) | |||||
| 9.63 | 91.4 | 8.9 | PBE (36) | ||||
| 10.14 | 68.1 | 7.0 | PBE/CCSD36 | ||||
| 9.98 | 75.9 | 7.3 | PBE/CCSD(T)36 | ||||
| 10.04 | 73.6 | 7.2 | LDA/CCSD(T) (36) | ||||
| 10.70 | 50.5 | 6.2 | CCSD(T) (36) | ||||
| 9.97 | 75.9 | 7.3 | (55) | ||||
| 10.28 | 74 | (57) | |||||
| 10.47 | 65.98271 | (58) | |||||
| Fr–Kr | X2Σ+ (7s) | 10.35 | 66 | 6.18 | 0.12 | 0.009237 | this work |
a
Abbreviations: PBE, Perdew–Burke–Ernzerhof; PBE/CCSD, Perdew–Burke–Ernzerhof/coupled-cluster singles and doubles; PBE/CCSD(T), Perdew–Burke–Ernzerhof/coupled-cluster singles, doubles, and perturbative triples; LDA/CCSD, local spin density/coupled-cluster singles and doubles; CCSD(T): coupled-cluster singles, doubles, and perturbative triples.