32
T. Onishi
Fig. 2.3 The shapes of
selected molecular orbitals
related to fluorine 2s and 2p
orbitals (fluorine outer shell
orbitals) at lattice position
(d = 0.0 Å) in K 2 Mg 4 F 3
model. Note that orbital
energy is given in parenthesis
MO36
(-2.3682)
MO37
(-2.3681)
MO45
(-1.6241)
MO46
(-1.6212)
MO47
(-1.5741)
MO48
(-1.5706)
MO49
(-1.5690)
MO50
(-1.5677)
MO51
(-1.5514)
MO52
(-1.5138)
MO53
(-1.5092)
Orbital Energy
Fig. 2.4 The shapes of
selected molecular orbitals
related to fluorine 2s and 2p
orbitals (fluorine outer shell
orbitals) at local minimum
(d = 0.4 Å) in K 2 Mg 4 F 3
model. Note that orbital
energy is given in parenthesis
Orbital Energy
MO36
(-2.4019)
MO45
(-1.6488)
MO47
(-1.6023)
MO48
(-1.6010)