Chemistry Reference
In-Depth Information
Fig. D.1
Octahedron with
x,y,z
coordinates in
D
4
and
D
3
setting
(C
xyz
3
(C
4
)
O
(
D
4
basis)
D
D
)
⎛
⎝
−
⎞
√
3
2
10
0
1
2
−
⎠
|
E
θ
,
|
E
√
3
2
−
1
1
2
+
−
⎛
⎞
⎛
⎞
0
10
100
001
−
001
100
010
⎝
⎠
⎝
⎠
|
T
1
x
,
|
T
1
y
,
|
T
1
z
⎛
⎞
⎛
⎞
010
−
001
100
010
⎝
⎠
⎝
⎠
|
T
2
ξ
,
|
T
2
η
,
|
T
2
ζ
10 0
00
−
1
(See Fig.
D.1
.) Transformation to trigonal basis set:
√
2
d
y
z
)
1
√
3
(
−
d
x
2
|
E
θ
=
d
z
2
=
−
y
2
−
√
2
d
x
z
)
1
√
3
(d
x
y
+
|
E
=
d
x
2
=
y
2
−
√
3
|
T
1
z
=
1
|
T
1
a
=
T
1
x
+|
T
1
y
+|
p
z
√
2
|
T
1
y
=
1
|
T
1
θ
=
T
1
x
−|
p
x
√
6
|
T
1
z
=
1
|
T
1
=
T
1
x
+|
T
1
y
−
2
|
p
y
