2 Quantum Chemistry in Perovskite Fluoride and Hydride: Nanoscale. . .
43
Fig. 2.15 The shapes of
selected molecular orbitals
related to hydrogen 1s
orbitals in K 2 Mg 4 H 4 model.
The site numbers of hydride
ions are also shown. Note that
orbital energy is given in
parenthesis
MO39
(-1.3116)
MO40
(-1.2662)
MO41
(-1.2662)
MO42
(-1.2097)
Orbital Energy
H1
H2
H3
H4
H1
H2
H3
H4
H1
H2
H3
H4
H1
H2
H3
H4
MO39 = 0.12φ K1 (3pz) − 0.12φ K2 (3pz)
+0.14φ H1
1s + 0.21φ H1
1s + 0.14φ H2
1s + 0.21φ H2
1s
+0.14φ H3
1s + 0.21φ H3
1s + 0.14φ H4
1s + 0.21φ H4
1s
+0.13φ Mg1
3s + 0.13φ Mg2
3s + 0.13φ Mg3
3s + 0.13φ Mg4
3s
(2.7)
MO40 = −0.13φ H1
1s − 0.24φ H1
1s − 0.17φ H2
1s − 0.31φ H2
1s
+0.13φ H3
1s + 0.24φ H3
1s + 0.17φ H4
1s + 0.31φ H4
1s
−0.17φ Mg2
3s + 0.17φ Mg4
3s
(2.8)