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

Basis/References Re/Å De/cm−1 ωe/cm−1 Be/cm−1 ωeχe/cm−1 αe/cm−1 AV5Z 2.6974 8428.089 347.9251 0.661 04 2.4932 0.006 956 Exp. [21] 2.6734 8549.473 351.422 95 0.668 24 2.4417 — Exp. [30] 2.673 8549.473 351.4 0.673 2.61 0.0068 Theory [18] 2.658 8613 352.41 — — — Theory [34] 2.660 8510 353.0 — — — Theory [35] 2.675 8466 351.01 — — — Theory [19] 2.752 7856.64 352.50 0.675 2.70 — Theory [14] 2.677 8466 351.0 — — — Theory [38] 2.677 8065.541 351.9 0.671 2.56 0.0073 Theory [39] 2.7146 7307.38 327.50 0.668 24 2.651 47 0.006 50 Theory [33] 2.692 8297 347.1 — 3.6 —