ψ MO2 He − H
−
ð
Þ= 0.16 ϕ Hð1s ′ Þ + 0.27 ϕ Hð1s ′′ Þ + 0.41 ϕ Hð1s ′′′ Þ + 0.37 ϕ Hð2s ′ Þ
There is no orbital overlap between helium and hydrogen in He–H
− model.
From chemical bonding rule, it is found that no covalent boning is formed. MO1 is
for helium 1s orbital. In MO2, two electrons are delocalized over not only hydrogen
He
H
e
e
e
1s orbital
1s orbital
MO1(α)
MO2(α)
MO1(β)
Fig. 5 Schematic drawing of electrons and orbitals in He–H model
-2150.600
-2150.595
-2150.590
-2150.585
-2150.580
-2150.575
-2150.570
-2150.565
-2150.560
-2150.555
5.0
5.5
6.0
6.5
7.0
7.5
8.0
Total Energy [kcal/mol]
He-H distance [Å]
Fig. 6 Potential energy curve of He–H
− model, changing the interatomic He–H distance
208
T. Onishi
−
ð
Þ= 0.16 ϕ Hð1s ′ Þ + 0.27 ϕ Hð1s ′′ Þ + 0.41 ϕ Hð1s ′′′ Þ + 0.37 ϕ Hð2s ′ Þ
There is no orbital overlap between helium and hydrogen in He–H
− model.
From chemical bonding rule, it is found that no covalent boning is formed. MO1 is
for helium 1s orbital. In MO2, two electrons are delocalized over not only hydrogen
He
H
e
e
e
1s orbital
1s orbital
MO1(α)
MO2(α)
MO1(β)
Fig. 5 Schematic drawing of electrons and orbitals in He–H model
-2150.600
-2150.595
-2150.590
-2150.585
-2150.580
-2150.575
-2150.570
-2150.565
-2150.560
-2150.555
5.0
5.5
6.0
6.5
7.0
7.5
8.0
Total Energy [kcal/mol]
He-H distance [Å]
Fig. 6 Potential energy curve of He–H
− model, changing the interatomic He–H distance
208
T. Onishi