Find the irreducible representations for the following objects:

a) in D4h
 
 

First, label axes and location of symmetry elements:


 
D4h
E
2C4
C2
2C2'
2C2''
i
2S4
h
2v
2d
a1g
1
1
1
1
1
1
1
1
1
1
a2g
1
1
1
–1
–1
1
1
1
–1
–1
b1g
1
–1
1
1
–1
1
–1
1
1
–1
b2g
1
–1
1
–1
1
1
–1
1
–1
1
eg
2
0
–2
0
0
2
0
–2
0
0
a1u
1
1
1
1
1
–1
–1
–1
–1
–1
a2u
1
1
1
–1
–1
–1
–1
–1
1
1
b1u
1
–1
1
1
–1
–1
1
–1
–1
1
b2u
1
–1
1
–1
1
–1
1
–1
1
–1
eu
2
0
–2
0
0
–2
0
2
0
0
Red.

Rep.

1
–1
1
–1
1
1
–1
1
–1
1

The reducible representation exactly matches the b2g irreducible representation, so no further work is required.
(b1g is also possible, depending upon how the x and y axes are located.)  Also notice that the object looks just like
a d orbital, in particular the dxy orbital, which transforms as b2g!
 
 

b) in D6h


 
 

First, label axes and location of symmetry elements:


 
D6h
E
2C6
2C3
C2
3C2'
3C2''
i
2S3
2S6
h
3d
3v
a1g
1
1
1
1
1
1
1
1
1
1
1
1
a2g
1
1
1
1
–1
–1
1
1
1
1
–1
–1
b1g
1
–1
1
–1
1
–1
1
–1
1
–1
1
–1
b2g
1
–1
1
–1
–1
1
1
–1
1
–1
–1
1
e1g
2
1
–1
–2
0
0
2
1
–1
–2
0
0
e2g
2
–1
–1
2
0
0
2
–1
–1
2
0
0
a1u
1
1
1
1
1
1
–1
–1
–1
–1
–1
–1
a2u
1
1
1
1
–1
–1
–1
–1
–1
–1
1
1
b1u
1
–1
1
–1
1
–1
–1
1
–1
1
–1
1
b2u
1
–1
1
–1
–1
1
–1
1
–1
1
1
–1
e1u
2
1
–1
–2
0
0
–2
–1
1
2
0
0
e2u
2
–1
–1
2
0
0
–2
1
1
–2
0
0
Red.

Rep.

2
1
–1
–2
0
0
–2
–1
1
2
0
0

The reducible representation exactly matches the e1u irreducible representation, so no further work is required.
(The characters for C6 and C3 are found as cos60o and cos120o, respectively.)  In this case the two objects look
a lot like modestly distorted p orbitals, in particular px and py, which transform as a pair in the e1u representation.
 

c) All of the Cartesian coordinates for all of the atoms in NH3.
 
 

The structure of ammonia is pyramidal, which belongs to the C3v point group. Labeling the axes (use a similar labeling scheme for all atoms) gives:


 
C3v
E
2C3
3v
a1
1
1
1
a2
1
1
–1
e
2
–1
0

 
 
Red.

Rep.

12
0
2

 

h = 6

n(a1) = (1/6)[(1)(1)(12) + (2)(1)(0) + (3)(1)(2)] = 3

n(a2) = (1/6)[(1)(1)(12) + (2)(1)(0) + (3)(–1)(2)] = 1

n(e) = (1/6)[(1)(2)(12) + (2)(–1)(0) + (3)(0)(2)] = 4

3a1 + a2 + 4e (this checks with the total dimensionality: 3 + 1 + 4(2) = 12)