Table 1 Comparison among data extracted from different PES in the literature and experimental results: equilibrium distances, dissociation energies, spectroscopic constants, angles and other properties obtained for the Li2/LiH diatoms and for the three-body interaction region in the global minimum configuration.
Ref.25 | Ref.28 | Ref.31 | Experimental | |
|---|---|---|---|---|
number of ab-initio points root | 394 | 3726 | 30000 | |
mean square deviation (kcal/mol) | 1 | 0.636 | 0.299 | |
Li2 (X 1Σg) | ||||
Re (bohr) | 5.0512 | 5.0877 | 5.0531 | 5.051241 |
De (kcal/mol) | 24.438 | 24.445 | 24.398 | 24.44444 |
ωe (cm−1) | 351.48 | 353.528 | 351.49 | 351.441 |
ωexe (cm−1) | 2.652 | 2.655 | 2.59541 | |
LiH (X 1Σ) | ||||
Re (bohr) | 3.151 | 3.0336 | 3.0160 | 3.016041 |
De (kcal/mol) | 58.099 | 58.113 | 58.0203 | 58.11243 |
ωe (cm−1) | 1405.7 | 1387.886 | 1410.82 | 1405.641 |
ωexe (cm−1) | 21.2 | 23.693 | 23.241 | |
Li2H (X2A’) | ||||
Re (Li-Li) (bohr) | 4.7366 | 4.7621 | 4.7205 | 4.762147 |
Re (Li-H) (bohr) | 3.2212 | 3.2474 | 3.2201 | 3.240947 |
\(\widehat{HLiLi}\) (°) | 42.675 | 42.843 | 42.813 | 42.70847 |
Depth of the potential minimum relatively to the H + Li + Li asymptote (kcal/mol) | 86.9 | 87.91 | 85.16 | 87.9 ± 346 |
