2. B-outer-well-
region
“Jump effect”??? WHY?

5. “Jump effect”??? WHY?

6. Fig.6

7. Fig.7

8. Comments:
Calc. methods “5” and “d5” give significantly lower energy in the
“B-outer-well-region” than the “t aug-pvqz” and “q” methods, difference
being about Hartre = x e5 = 3317 cm-1 (see useful table: )
-BUT: we need to evaluate the relative energy: potentials calculated
according to “5” and “d5” also are lower for the ground state (fig. 1 above)
E / Hartree values need to be evaluated for the bottom of the ground state
well: NB!
Figs 6 and 7 show energy differences between 1st excited state and the
ground state (fig.6) and the energy differences between the 2nd excited
state and the ground state (fig.7). This shows that methods “q” and “5”
show largest relative differences in energies at short internuclear
distance compared to the others.