Ab initio calculation of the ground and first excited states of the lithium dimer

JianJun Qi,YuYao Bai,QianQian Guo,Yong-Chang Han,Maksim B Shundalau

Table 3. Equilibrium bond lengths Re (Å), potential well depth De (cm−1) and spectroscopic constants (cm−1) for the state ${\rm{A}}{}^{{\rm{1}}}{\rm{\Sigma }}_{u}^{+}$ of Li2.

Basis/References Re/Å De/cm−1 ωe/cm−1 Be/cm−1 ωeχe/cm−1 αe/cm−1 AV5Z 3.142 9291.0809 253.704 0.487 1.511 0.005 02 Exp. [32] 3.108 9353.6079 255.47 0.498 1.581 0.005 48 Theory [36] 3.133 9366.5127 251.97 0.490 1.623 0.005 35 Theory [34] 3.094 9466 257.4 — — — Theory [33] 3.13 9299 254 — 1.7 — Theory [40] 3.072 9651.226 261.3 — 1.77 — Theory [14] 3.112 9356 255 — — — Theory [18] 3.092 9483 257.54 — — —