Figure 1.2

Figure 1.2 features a qualitative MO scheme for the H₂ molecule together with 3D pictures of the most relevant MOs.

Figure 1.2. (a) Bonding in H₂ as described by qualitative MO theory. (b) MOs for H₂ calculated quantum mechanically (B3LYP/6-31G(d) theory).

Input file for calculating H• atomic orbital energies:

#p ub3lyp/6-31g(d) int=ultrafine scf=tight pop=full gfinput

hyd02 UB3LYP/6-31G(d) int=ultrafine H radical MO

0 2

H1

Input file for calculating H₂ molecular orbital energies:

#p b3lyp/6-31g(d) int=ultrafine scf=tight pop=full gfinput

hyd01 B3LYP/6-31G(d) H2 MOs

0 1

H,0,0.,0.,0.1286058095
H,0,0.,0.,0.8713941905