Basis Functions: Introduction To Group Theory

Introduction to Group Theory
Basis Functions
Eduardo Bed Barros
Universidade Federal do Cear

Group Theory and Quantum Mechanics:
If the Hamiltonian is invariant regarding a certain
symmetry operation O
R
.

The wavefunctions can then be labelled according to the
IRs

The dimension of the IRs corresponds to the number of
degenerate states.
n n n
E H =
n n R n R
E H O O =
) (O ) (O
n R n n R
E H =
=
=
'
O
O
n n R
n n R

symmetric upon O
R
n and n are
degenerate states

Basis Functions
if we have n functions (=1,2,... n) such that

Defining a n-dimensional space

We can always find a representation of any group
G=(E,R
1,
R
2,
R
3
...) in terms of these functions

) ( x f

u u
o =
}
-
dx x f x f ) ( ) (

orthogonal
Basis Functions
We define the wigner operator for an operation
R of G as the equivalent of this operation in the
coordinate space (x) such that

Thus...

= =
u
u u
) ( ) ( ) ( x f a x g x f O
R

R
O
=
u
u u
) ( ) ( ) ( x f R D x f O
R

If we do this for all R in G, well have a representation of the group
Basis Functions
The set of martices
for all R in G form a matrix representation of G.

) ( ) ( D R D R
n n u
Is this representation Irreducible?

Not necessarily!
If D is an Irreducible representation (let us
call them ) we can say that the set of n functions
f
form a basis for this n dimensional I.R. and thus

are called basis functions.
Basis Functions
If D is not an IR. it can always be written in terms of
a sum of irreducible representations.

We can thus find that

I
= I =
j
j
j
j j
R a R a
j
) ( ) ( D
) (
D
_ _
1
D D'

= M M
|
|
|
|
|
|
|
.
|
\
|
I
I
=
0
0 0
0
0 0
0
0 0
0
0 0
D'
j
i
Basis Functions
This transformation is equivalent to finding a set of
orthogonal functions such that ofr each IR
i
(of
dimension l
i
), component of D, there is a subset of l
i

functions

with =1,2,..., l
i
such that

we can use the notation
i
I
) ( ) ( ) ( x R x O
i
i
i
l
i
R

I I
I =
u
u

i
x
i
I
I
) (

Partner functions
Projection Operator
Is an operator which transforms a basis vector of
into one of its partners

We can write P as a linear combination of the wigner
operators O
R
:

i i
i
P I = I
I
=
I
R
R
O R a P
i
) (

Projection Operators
We can easily find that

so that

P
keeps the basis function invariant

) ( ) ( R
h
l
R a
i
i
-
I =

- I
I =
R
R
i
i
O R
h
l
P
i
) (

Projection Operators
We can also define a space projetor as

Which projects any combination of basis functions of
the
i
irreducible representation onto itself
The advantage of this projection operator is the fact
that it can be obtained directly from the Character
Table of the group

- I
I I
= =
R
R
i
O R
h
l
P P
i
i i
) ( _

Using the projection operators
We can use the projection operators to find the basis
functions of the IRs
Ex.: D
3
cz by ax f + + =
The Projection operators are:
( )
( )
( )
=
' '
'
+ + =
' '
+
'
+ + + + =
2
3
1
3
2 2 2
2
3
1
3
2 2 2
2
3
1
3
2
6
2
6
1
6
1
2
1
C C E P
C C C C C E P
C C C C C E P
E
A
A
If we want to obtain a linear basis, we can start by applying this PO on an
arbitrary linear function of the coordinates:
Let us first see what each operation does
to the coordinates:
x x O
E

C
3
C
2
C
2
C
2
`
` `
x
y
z
y x y O
y x x O
z z O
C
C
C
2
3
2
1
2
3
2
1
1
3
1
3
1
3
y x y O
y x x O
z z O
C
C
C
2
3
2
1
2
3
2
1
2
3
2
3
2
3
y y O
E
z z O
E

Wigner Operator:
Operates on the
coordinate system
to the coordinates:
x x O
E

C
3
C
2
C
2
C
2
`
` `
x
y
z
y x y O
y x x O
z z O
C
C
C
2
1
2
3
2
3
2
1
1
3
1
3
1
3
y x y O
y x x O
z z O
C
C
C
2
1
2
3
2
3
2
1
2
3
2
3
2
3
y y O
E
z z O
E

Operation on the
coordinate system
to the coordinates:
x x O
C

2
C
3
C
2
C
2
C
2
`
` `
x
y
z

'
'
'
y x y O
y x x O
z z O
C
C
C
2
1
2
3
2
3
2
1
2
2
2
z z O
C

2
y y O
C

2

+

' '
' '
' '
y x y O
y x x O
z z O
C
C
C
2
1
2
3
2
3
2
1
2
2
2
C
3
C
2
C
2
C
2
`
` `
x
y
z
( )
2 2 2
2
3
1
3
1
6
1
C C C
C C
E
A
O O O O O O P
' ' '
+ + + + + =
0
1
= f P
A
None of the linear functions of the
coordinates form basis of the A
1

representation of the D
3
group
( )
( )
( )
= + + + =
= + + + + =
= + + =
0
6
1
0
6
1
0
6
1
2
1
2
3
2
1
2
3
2
1
2
3
2
1
2
3
2
3
2
1
2
3
2
1
2
3
2
1
2
3
2
1
1
1
1
y x y x y y x y x y y P
y x y x x y x y x x x P
z z z z z z z P
A
A
A
C
3
C
2
C
2
C
2
`
` `
x
y
z
( )
2 2 2
2
3
1
3
2
6
1
C C C
C C
E
A
O O O O O O P
' ' '
+ + =
( )
( )
( )
= + + + + =
= + + + =
= + + =
0
6
1
0
6
1
) ( ) ( ) (
6
1
2
1
2
3
2
1
2
3
2
1
2
3
2
1
2
3
2
3
2
1
2
3
2
1
2
3
2
1
2
3
2
1
2
2
2
y x y x y y x y x y y P
y x y x x y x y x x x P
z z z z z z z z P
A
A
A
cz f P
A
=
2
The operator for the A
2
IR projects the
function f onto the function z
This indicates that the function z is a
linear basis function of the A
2
IR of the
D
3
group

C
3
C
2
C
2
C
2
`
` `
x
y
z
( )
2
3
1
3
2
6
2
C C
E
E
O O O z P =
( )
( )
( )
= = =
= = + =
= =
y y y x y x y y P
x x y x y x x x P
z z z z P
E
E
E
) 3 (
6
2
) ( ) (
6
2
) 3 (
6
2
) ( ) ( 2
6
2
0 2
6
2
2
1
2
3
2
1
2
3
2
3
2
1
2
3
2
1
by ax f P
E
+ =
The operator for the E

IR projects the
function f onto both the x and y functions
Since, the IR is bidimensional, this
indicates that the x and y funcitons form a
linear basis of the E IR of the D
3
group.
To check that they are partners, it is
necessary to use to partner projection
operator
Using the partner projection operator
Rember the E irreducible representation of the D
3

group:

The projection operator

Projects an arbitrary function on one of the first
partner
( ) ( ) ( ) ( ) ( ) ( )
2 / 1 2 / 3
2 / 3 2 / 1
2 / 1 2 / 3
2 / 3 2 / 1
1 0
0 1
2 / 1 2 / 3
2 / 3 2 / 1
2 / 1 2 / 3
2 / 3 2 / 1
1 0
0 1
2
1
2 2 2
2
3
1
3 3
1 1 1 1 1 1
1 1 1 1 1 1

' ' '
E
A
A
C C C C C E D
( )
2 2 2
2
3
1
3
2
1
2
1
2
1
2
1
11
6
2
C C C
C C
E
E
O O O O O O P
' ' '
+ =
- I
I =
R
R
i
i
O R
h
l
P
i
) (

ax f P z P y P x x P
E E E E
= = = =
11 11 11 11
0 , 0 , It is easy to check that:
So x is one of the partners of the E irreducible representation
Using the partner projection operator
Rember the E irreducible representation of the D
3

group:

The projection operator

Projects an one partner onto the other
( ) ( ) ( ) ( ) ( ) ( )
2 / 1 2 / 3
2 / 3 2 / 1
2 / 1 2 / 3
2 / 3 2 / 1
1 0
0 1
2 / 1 2 / 3
2 / 3 2 / 1
2 / 1 2 / 3
2 / 3 2 / 1
1 0
0 1
2
1
2 2 2
2
3
1
3 3
1 1 1 1 1 1
1 1 1 1 1 1

' ' '
E
A
A
C C C C C E D
( )
2 2
2
3
1
3
2
3
2
3
2
3
2
3
12
6
2
C C
C C
E
O O O O P
' ' '
+ + =
- I
I =
R
R
i
i
O R
h
l
P
i
) (

y x P
E
=
12
It is easy to check that:
So y is the partner of x forming
the basis of the E IR ( ) y x,
Complete Character Tables for Point Groups
These tables are all indexed!
Problems for Discussion
1. Show that the matrices in
form a representation of the group.
2. Derive the expression for the Projection Operator
Dresselhaus Pgs 64,65
3. Write the projection operators of the D
2d
point
group.
4. Show that (xz, yz) forms a base for the E IR of the
D
2d
point group.
5. Show that x
2
+y
2
and z
2
are basis function of the
A
1
IR of the D
2d
point group and that z is a basis for
the B
2
IR. (the character tables can be found in the Dresselhaus book -
Appendix A)

i
P
I
=
u
u u
) ( ) ( ) ( x f R D x f O
R

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Introduction to Group Theory

Is this representation Irreducible?

form a basis for this n dimensional I.R. and thus

keeps the basis function invariant

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