Point Group Theory

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Point Group Theory

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Objective:

To familiarise the 3D geometry of various molecules.

To determine the point groups.

Introduction:

The symmetry relationships in the molecular structure provide the basis for a mathematical theory, called group theory. The mathematics of

group theory is predominantly algebra. Since all molecules are certain geometrical entities, the group theory dealing with such molecules is

also called as the algebra of geometry.

Symmetry Element:

A symmetry element is a geometrical entity such as a point, a line or a plane about which an inversion a rotation or a reflection is carried out

in order to obtain an equivalent orientation.

Symmetry Operation:

A symmetry operation is a movement such as an inversion about a point, a rotation about a line or a reflection about a plane in order to get

an equivalent orientation.

The various symmetry elements and symmetry operations are listed in below table.

Symmetry element Symmetry operation Schoenflies

symbol

Hermann-Mauguin symbol

Centre of Symmetry or

Inversion centre

inversion I

Plane of symmetry Reflection m

Axis of symmetry Rotation through C

n

n

Improper axis Rotation followed by reflection in a

plane perpendicular to axis

S

n

Centre of symmetry:

A point in the molecule from which lines drawn to opposite directions will meet similar points at exactly same distance. Some of the

molecules, which have a centre of symmetry, are:

N

2

F

2,

PtCl

4

, C

2

H

6

1,2-di chloro-1,2-di bromoethane(all trans and staggered)

Plane of symmetry:

A plane which divides the molecule into two equal halves such that one half is the exact mirror image of the other half. The molecules, which

have plane of symmetry, are:

H

2

O, N

2

F

2,

C

2

H

4

The broken line in the - plane. If we look from left side (A) into the mirror plane, H

A

appears to have gone on the other side and its image

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appears exactly at H

B

. Similarly viewing the structure of H

2

O molecule from the right side (B), the reflection of H

B

appears at H

A

configuration II is the result of this reflection operation and is equivalent to I. Another round of this operation on the molecule (configuration

II) yields configuration III which is identical to configuration I.

Proper Axis of symmetry:

An axis passing through the molecule about which when the molecule is rotated 360/n an equivalent orientation is produced. This is an axis

of n-fold symmetry or an axis of order as shown below.

H

2

O, N

2

H

3,

BF

3

Initially, H

2

O molecule is in configuration I, lying flat on the plane of the paper , and after rotating it through an angle = 180

0

about an

axis passing through O atom (Z-axis) and having HOH angle, the configuration II will be obtained. The configuration II is equivalent to

configuration I, but not identical. By another similar rotation about Z-axis on configuration II, the molecule goes into configuration III. Here

configuration III is identical to the initial or original configuration I.

Principle Axis:

If there is more than one axis of symmetry, in many cases one of the axes is identified as principal axis, which will be selected in the

following order:

The only axis

The highest order axis

The axis passing through maximum number of atoms

The axis perpendicular to the plane of the molecule

The principal axis is taken as the vertical axis that is in the z-direction. The subsidiary axis is perpendicular to the principal axis and will,

hence, be in the horizontal direction.

Molecule Principal axis Subsidiary axis

Water C

2

Nil

Ammonia C

3

Nil

BF

3

C

3

3C

2

XeF

4

C

4

4C

2

Cyclopentadienyl anion C

5

5C

2

Benzene C

6

6C

2

H

2

O

2

C

2

Nil

XeOF

4

C

4

Nill

(a C

n

axis can combine with only n C

2

axis perpendicular to it or with no subsidiary axis.)

The plane of symmetry is also classified on the basis of the principal axis. The planes including or involving the principal axis are called

vertical planes (

v

) and the planes perpendicular to the principal axis is called horizontal plane (

h

)

.

Molecule Principal axis Vertical planes Horizontal planes

Water C

2

Nil Nil

Ammonia C

3

Nil One

BF

3

C

3

2 Nil

XeF

4

C

4

3 Nil

Cyclopentadienyl anion C

5

3 One

Benzene C

6

4 One

H

2

O

2

C

2

6 One

XeOF

4

C

4

4 Nil

Improper Axis of symmetry:

An axis passing through the object about which when the object is rotated through 360/n followed by reflection in a plane perpendicular to

the axis produces an equivalent orientation.

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For example ethane molecule (staggered form).

Configuration I and II are not equivalent i.e., = 60

0

and the consequence C

6

rotational operation is not a valid symmetry operation by

itself. Similarly, II and III are not equivalent, thus showing that operation perpendicular to the so called C

6

rotational axis is also not a

genuine symmetry operation. But the configurations I and III are equivalent, so that C

6

followed by perpendicular to C

6

is a genuine,

through the combined operation this product operation results in an element called S

6

axis.

Identity Element:

This element is obtained by an operation called identity operation. After this operation, the molecule remains as such. This situation can be

visualized by two ways. Either

We do not do anything on the molecule or

We rotate the molecule by 360

0

.

Every molecule has this element of symmetry and it co-exists with the identity of the molecule, hence the name identity element.

Point group:

The symmetry elements can combine only in a limited number of ways and these combinations are called the point groups.

Nomenclature of the point group:

There are certain conventions developed by two schools of thought for naming these point groups.

The Schoenflies nomenclature is popularly used molecular point groups than that of Hermann-Mauguin.

Crystal and space groups are named after Hermann-Mauguin symbolism.

H

2

O and pyridine are assigned the point group symbol-C

2v

which means the molecules contain a C

2

axis and 2

v

planes.

Identification of molecular point groups:

The whole molecules are divided into three broad categories.

Molecules of low symmetry (MLS).

Molecules of high symmetry (MHS).

Molecules of special symmetry (MSS).

Molecules of Low Symmetry (MLS):

The starting point could be the molecules containing no symmetry elements other than E, such molecules are unsymmetrically substituted

and these molecules are said to be belongs to C

1

point group.

The TeCl

2

Br

2

molecules with its structure in gaseous phase belongs to C

1

point group, and tetrahedral carbon and silicon compounds of the

formula AHFClBr (A=C,Si).

Molecules of High Symmetry (MHS):

In this category all the molecules containing C

n

axis (invariably in the absence or presence of several other types of symmetry of elements)

are considered. There are three main types of point groups C

n,

D

n,

and S

n

.

C

n

type point group:

C

n

point groups:

The molecules which contain only one C

n

,

proper axis are considered. The presence of C

n

implies the presence of (n-1) distinct symmetry

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elements whether n is even or odd. Since C

n

generates a set of n elements including E, the order of this group is n, (h=n) the molecules

belonging this group are designated as C

n

point groups.

C

nv

point groups:

This group contains a C

n

axis and n

v

planes of symmetry. When n is odd, all the planes are

v

type only, and if n is even, there are n/2

planes of

v

type and another n/2 planes of

v

type

C

nh

point groups:

This set of point group can by adding a horizontal plane (

h

) to a proper rotational axis, C

n

. This group has a total of 2n elements n

elements from C

n

and other n elements can be generated by a combination of C

n

and

h

, leading to the corresponding S

n

axes. When n is

even, C

nh

point group molecules necessarily contains a centre of inversion, i.

S-trans-1,3-Butadiene - C

2h

Boric acid - C

3h

D

n

type point groups:

D

n

point groups:

These are purely rotational groups that are they contain only rotational axis of symmetry. When the molecule containing only one type C

n

axis, it was classified as C

n

point group. if in addition to one the C

n

axis, a set of n C

n

axes perpendicular to C

n

are added, it belongs to

another point group called D

n

point group. The order, h, of this rotational group is 2n, since C

n

generates (n-1)+E elements and the number

of C

2s

are n more.

For example gauche or skew form of ethane contains D

3

point group.

Biphenyl (skew) - D

2

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D

nh

point groups:

This point group can be obtained by adding a horizontal (

h

) plane to a set of D

n

group elements. The order of this D

nh

group is 4n. In

addition to the n elements of C

n

when n is even, the elements generated are quite distinct and different from what has already been

obtained. However when n is odd, we get set of n elements based on S

n

axis.

Example is - B

2

H

6

- D

2h

D

nd

point group:

This point group can be obtained by adding a set of dihedral planes (n

d

) to a set of D

n

group elements. This would thus require that there is

a C

n

proper axis along with nC

2

s perpendicular to C

n

axis and n

d

planes, constituting a total of 3n elements thus far.

Example is - Cyclohexane (chair form) - D

3d

S

n

type point groups:

S

n

axis is the only group generator for the S

n

(n= even) point group of molecules. The point groups C

nh

, D

nh

, and D

nd

.when n is odd, the

presence of S

n

axis implies the presence of 2n elements, in which a plane of symmetry () makes an independent appearance. Thus the

presence of a plane perpendicular to C

n

or S

n

axis and other additional elements would lead to the other point group such as C

nh

, D

nh

,or D

nd

when n is even and there is no plane perpendicular (

h

) to this axis, the presence of other elements in addition to S

n

axis leads to only D

nd

point group.

Example is - SiO

4

(CH

3

)

4

- S

4

Point Groups and their Detailed List of Symmetry Elements are Included in the Below Table.

Point

group

Order of

group, h

Type of symmetry elements

C

1

1 E (=C

1

)

C

1

2 E, I (=S

2

)

C

1

2 E,

C

n

groups: ( h = n )

C

2

2 E, C

2

C

3

3

E C

3

1

, C

3

2

C

4

4

E, C

4

1

, C

4

2

(=C

2

), C

4

3

C

5

5

E, C

4

1

, C

4

2

,C

4

3

, C

4

4

C

nv

groups: ( h = 2n )

C

2v

4 E, C

2

,

C

3v

6

E,C

3

1

, C

3

2

, 3

v

C

4v

8

E,C

4

1

,C

4

2

(=C

2

), C

4

3

, 2

v

, 2

v

C

nh

groups: ( h = 2n )

C

2h

4 E, C

2

,i=( S

2

),

h

C

3h

6

E, C

3

1

, C

3

2

, S

3

1

, S

3

5

,

h

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Point

group

Order of

group, h

Type of symmetry elements

C

4h

8

E,C

4

1

,C

4

2

(=C

2

), C

4

3

, S

4

1

, S

4

3

,

h

, i=(

S

2

)

D

n

groups: ( h = 2n )

D

2

4

E, C

2

, C

2

D

3

6

E, C

3

1

, C

3

2

, 3C

2

D

4

8 E,2C

4

, C

2

, 4C

2

D

nh

groups: ( h = 4n )

D

2h

8

E, C

2

, 2C

2

, i=( S

2

),

h

, 2

v

D

3h

12 E, 2C

3

,3C

2

,

h

,3

v

, 2S

3

,

(S

3

1

, S

3

5

)

D

4h

16

E, 2C

4

,( C

4

1

,C

4

2

), C

2

=( C

4

2

), 2C

2

,2C

2

,

h

,2

v

,3

d

, i , 2S

4

(S

4

1

, S

4

3

)

D

nd

groups: ( h = 4n )

D

2d

8

E, C

2

, 2C

2

, 2

d

, 2S

4

D

3d

12

E, 2C

3

(C

3

1

, C

3

2

), 3C

2

,i, 3

d

, 2S

6

(S

6

1

,

S

6

3

)

D

4d

16

E, 2C

4,

(C

4

1

, C

4

3

), C

2

=( C

4

2

),

4C

2

,4

d

, 4S

8

(S

8

1

, S

8

3

, S

8

5

, S

8

7

)

S

n

(n=even) groups: ( h = n )

S

4

4

E, S

4

1

, S

4

3

, C

2

S

6

6

E, S

6

1

, S

4

5

,

C

3

1

, C

3

2

, i

S

8

8

E, S

8

,S

8

1

, S

8

3

, S

8

5

, S

8

7

, C

4

1

, C

4

3

,

C

2

=( C

4

2

)

Infinite- point group (h=)

C

v

E, , C

,

v

D

v

E, , C

,

v

,

h

, i

Molecules of special Symmetry:

This class has two groups of molecules:

Linear or infinite groups and

Groups which contain multiple higher-order axes.

Linear or infinite groups:

In addition to all the linear molecules, circle-shaped and cone-shaped ones also belong to this category. These can be further sub-divided

into two groups, C

v

and D

v

groups, the presence or absence of i used to distinguish between these two types of groups.

C

v

point group:

This group can be defined the same way as that of C

nv

group, where n is infinity. The C

axis lies along the inter nuclear molecules, and

since the molecule is linear the

v

planes are infinite in number. The order of this group is h = . All hetero nuclear molecules, and all

unsymmetrically substituted linear polyatomic molecules are belongs to this point group.

Examples are HX (X = F, Cl, Br, I), CO, NO, CN etc.

D

v

point group:

This group is an extension of D

nh

group (). This group of molecules contain a C

axis, C

2

axes perpendicular to C

axis and a

h

plane.

Then, it would also imply that the molecule possess

v

planes and a centre of inversion(i). So all centre of symmetric molecules are belongs

to this point group.

Homo nuclear diatomic molecules such as N

2

, O

2

, H

2

, F

2

and Cl

2

etc.

Molecules Containing Multiple Higher-Order Axes:

This is a special class of molecules which contain more than one type of rotational axes (n2) that are neither perpendicular to the principal

C

n

axis (n-highest), as in D

n

and related point groups, nor bear any perpendicular relationship. These high-symmetry molecules have shapes

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corresponding to the five platonic solids: tetrahedral, octahedral, cube, dodecahedral and icosahedra.

Tetrahedral Point Groups:

The highest-fold axis in these point groups is C

3

axis, which is occur in multiples. Molecules with only C

3

axes and additionally only C

2

axes

belong to T, a pure rotational point group, since they contain only proper rotational axes. All other type of elements (

v

,i, S

n

) are absent in

three groups.

T: 8C

3

(4C

3

1

, 4C

3

2

), 3C

2

, E

Si(CH

3

)

4

When

d

, S

4

(collinear with C

2

axes) elements are added to the T group elements, we get a full group called T

d.

The order of this group is 24.

T

d

: 8C

3

(4C

3

1

, 4C

3

2

), 3C

2

, E, 6S

4

(S

4

1

, S

4

3

), 6

d

CCl

4

There is another uncommon point group, T

h

, which can be obtained by adding three planes of symmetry (

h

) to T group. The order of this is

group is 24.

T

h

:8C

3

(4C

3

1

, 4C

3

2

), 3C

2

, i, 3

h

, 8S

6

(4S

6

1

, 4S

6

5

)

Example - Co(NO

2

)

6

3-

Octahedral Point Groups:

This is another class of cubic groups. Additionally, octahedral point groups have multiple C

4

axes when compared to that of tetrahedral

groups.

When the group contains only rotational axes, it is labelled as O group, h, of this group are 24.

O: E, 6C

4

(3C

4

1

, 3C

4

2

), 8C

3

(4C

3

1

, 4C

3

2

), 6C

2

, 3C

2

=3C

4

2

To the O group elements, if 3

h

and 6

d

planes are added, a group of higher symmetry can be generated. The order of this group is 48.

O

h

E, 6C

4

(3C

4

1

, 3C

4

2

), 3C

2

=3C

4

2

, 6C

2

, 8C

3

(4C

3

1

, 4C

3

2

), i, 3

h

, 6

d

, 6S

4

(S

4

1

, S

4

3

), 8S

6

(4S

6

1

, 4S

6

5

)

Cubane

Icosahedral Groups:

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This group contains molecules with either icosahedral or pentagonal dodecahedral shapes and belongs to I

h

point groups. The molecules

containing only the rotational elements are said to be belongs to I point group. Th order of this point group is 60, whereas that full group is

120.

I E, 24C

5

(6C

5

1

, 6C

5

2

, 6C

5

3

, 6C

5

4

), 20C

3

(10C

3

1

, 10C

3

2

), 15C

2

I

h

E, 24C

5

, 20C

3

, 15C

2

,24S

10

(6S

10

1

, 6S

10

3

6S

10

7

,6S

10

9

), 20S

6

(10S

6

1

, 10S

6

5

), i, 15

Fullerene

Great Orthogonality Theorem:

The matrices of the different Irreducible Representations (IR) possess certain well defined interrelationships and properties. Orthogonality

theorem is concerned with the elements of the matrices which constitute the IR of a group.

The mathematical statement of this theorem is,

Where,

i, j Irreducible Representations

l

i

, l

j

Its dimensions

h Order of a group

i

(R)

mn

Element of m

th

row, n

th

column of an i

th

representation

j

(R)'m'n' - Element of m'

th

row, n'

th

column of j'

th

representation

ij

mm'

nn'

Kronecker delta

Kronecker delta can have values 0 and 1. Depending on that the main theorem can be made into three similar equations.

i.e.,

1. When,

i

j

and j i, then

ij

= 0

Therefore,

R

[

i

(R)

mn

] [

j

(R)'m'n' ]

*

= 0

2. When,

i

=

j

and j = i, then

ij

= 1

Therefore,

R

[

i

(R)

mn

] [

i

(R)'m'n' ]

*

= 0

From these two equations we can say the Orthogonality theorem as, the sum of the product of the irreducible representation is equal to

zero.

3. When i = j, m = m', n = n'

Then,

R

[

i

(R)

mn

] [

i

(R) mn]

*

=

From the above equations some important rules of the irreducible representations of a group and there character were obtained.

Five Rules Obtained:

1. The sum of the squares of the dimensions of the representation = the order (h) of the group.

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i.e.,

li

2

= l

1

2

+ l

2

2

+ l

3

2

+ l

n

2

= h

i

(E) the character of the representation of E in the ith IR which is equal to the dimension of the representation.

i.e.,

i

[

i

(E)]

2

= h

2. The sum of the squares of the characters in any IR is equal to h.

i.e.,

R

[

i

(R)]

2

= h

3. The vectors whose components are the charactors of two different IR are orthogonal.

i.e.,

R

i

(R)

j

(R) = 0 when i j.

4. In a given representation (reducible/irreducible) the characters of all matrices belonging to operations in the same class are

identical.

Eg:- in C

3v

point group there are, E, 2C

3

, 3

v

. there characters are same for a particular IR.

5. No: of irreducible representation in a group = No: of classes in a group.

Applications:

Applying these 5 rules we can develop the character table for various point groups. For most chemical applications, it is sufficient to know

only the characters of the each of the symmetry classes of a group.

Steps for The Construction of A Character Table::

Write down all the symmetry operations of the point group and group them into classes. 1.

Note that the no: of the IR is found out using the theorem. 2.

Interrelationships of various group operations are to be carefully followed. 3.

Use the orthogonality and the normality theorem in fixing the characters. 4.

Generate a representation using certain basic vectors. Try out with X, Y, Z, R

, R

y

, R

z

etc. as the bases and check. 5.

Character Table for C

2v

Point Group:

1. For C

2v

point group, there are 4 symmetry operations,

1

,

2

,

3

,

4

therefore, it contains 4 classes. i.e., E, C

2z

,

xz

,

yz

. And character of

E is denoted as l

1

, l

2

, l

3

, l

4

.

C

2v

E

C

2z

xz

yz

1

l

1

2

l

2

3

l

3

4

l

4

2. The sum of the squares of the dimensions of the symmetry operations = 4.

i.e., l

1

2

+ l

2

2

+ l

3

2

+ l

4

2

= h = 4.

This can only be satisfied by four one dimensional representations.

C

2v

E

C

2z

xz

yz

1

1

2

1

3

1

4

1

The unknowns for

1

is a

1

, b

1

, c

1

, for

2

is a

2

, b

2

, c

2

.

C

2v

E

C

2z

xz

yz

1

1

a

1

b

1

c

1

2

1

a

2

b

2

c

2

3

1

a

3

b

3

c

3

4

1

a

4

b

4

c

4

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3. Sum of the squares of the characters of any IR is equal to the order of the group.

i.e., 1

2

+ a

1

2

+ b

1

2

+ c

1

2

= 4.

C

2v

E

C

2z

xz

yz

1

1 1 1 1

2

1

a

2

b

2

c

2

3

1

a

3

b

3

c

3

4

1

a

4

b

4

c

4

4. The orthogonality theorem must be satisfied by all the symmetry operations.

i.e.,

R

i

(R)

j

(R) = 0

i.e., for

1

.

2

i.e., 1.1 + a

1

.1 + b

2

. 1 + c

2

.1 = 0

Let a

2

= 1, b

2

= -1 and c

2

= -1

Then

1

.

2

= 0

C

2v

E

C

2z

xz

yz

1

1 1 1 1

2

1 1 -1 -1

3

1

a

3

b

3

c

3

4

1

a

4

b

4

c

4

For

3

.

1

i.e., 1.1 + a

3

.1 + b

3

. 1 + c

3

.1 = 0

Let a

3

= -1, b

3

= 1 and c

3

= -1

Then

1

.

2

= 0

C

2v

E

C

2z

xz

yz

1

1 1 1 1

2

1 1 -1 -1

3

1 -1

1

-1

4

1

a

4

b

4

c

4

For

4

.

1

i.e., 1.1 + a

4

.1 + b

4

. 1 + c

4

.1 = 0

Let a

4

= -1, b

4

= -1 and c

4

= 1

Then

1

.

2

= 0

C

2v

E

C

2z

xz

yz

1

1 1 1 1

2

1 1 -1 -1

3

1 -1

1

-1

4

1 -1 1 -1

Rules For Assigning Mullicon Symbols:

1. If the IR is unidimensional term A or B is used.

If it is two dimensional E is used.

If it is three dimensional T is used.

2. If one dimensional IR is symmetric with respect to the principle axis C

n

, i.e., character of C

n

is +1, the term A is used. If it is -1, the term

B is used.

3. If IR is symmetric with respect to subsidiary axes then subscript 1 is given and is antisymmetric then subscript 2 is given.

4. Prime and double prime marks are used for indicating symmetric or antisymmetric with respect to horizontal plane.

5. g and u subscripts are given for those which are symmetric and antisymmetric respectively with respect to centre of symmetry then,

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C

2v

E

C

2z

xz

yz

A

1

1 1 1 1

A

2

1 1 -1 -1

B

3

1 -1

1

-1

B

4

1 -1 1 -1

In any character table there are 4 different areas.

Area I Characters of symmetry operations

Area II Mullicon Symbols

Area III Cartesion coordinates of rotation axes.

Area IV Binary Products

Area III:

In order to assign the cartesion coordinates, different operations are performed on each of the axes. Here we find the symbols X, Y, Z

represents coordinates and rotations R

x

, R

y

and R

z

.

Consider a vector along with Z axes, the identity doesnt change the direction of the head of the vector. On doing C

2

,

xz

,

yz

operations no change will occur. Hence its characters are 1 1 1 1. Therefore the vector Z transforms under A

1

.

Similarly,

The characters are 1 -1 1 -1 corresponding to B

1

. And with respect to vector Y, 1 -1 -1 1 and therefore corresponds to B

2

. Similar

arrangement could be made to rotation axes Rx, Ry, Rz representing rotation about XZ axes. In order to see how they transformed, a curved

arrow should be considered around the axes. If the direction of the head of the curved arrow doesnt change due to operation, the character

is +1, otherways it is -1.

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The characters are 1 1 -1 -1. Therefore it will be A

2

and it becomes Rz.

The characters are 1 -1 1 -1. Therefore it will be B

1

and it becomes R

x

. Similarly B

2

become R

y

.

Therefore,

C

2v

E

C

2z

xz

yz

Linear Functions, Rotations

A

1

1 1 1 1 Z

A

2

1 1 -1 -1

R

z

B

1

1 -1 1 -1

X, R

y

B

2

1 -1 -1 1

Y, R

x

Area IV:

Which represents the squares and binary products.

A

1

= Z = 1 1 1 1

A

1

2

= Z

2

= 1 1 1 1 = A

1

B

1

= X = 1 -1 1 -1

B

1

2

= X

2

= 1 1 1 1 = A

1

B

2

= Y = 1 -1 -1 1

B

2

2

= Y

2

= 1 1 1 1 = A

1

XY = B

1

. B

2

= 1 1 -1 -1 = A

2

XZ = B

1

. A

1

= 1 -1 1 -1 = B

1

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YZ = B

2

. A

1

= 1 -1 -1 1 = B

2

Therefore the actual character table for C

2v

point group will be,

C

2v

E

C

2z

xz

yz

Linear Functions,

Rotations

Quadratic

A

1

1 1 1 1 Z

X

2

, Y

2

,

Z

2

A

2

1 1 -1 -1

R

z

XY

B

1

1 -1 1 -1

X, R

y

XZ

B

2

1 -1 -1 1

Y, R

x

YZ

Character Table for C

3v

Point Group:

1. For C

3v

point group, there are 6 symmetry operations and 3 classes, i.e.,

1

,

2

,

3

.

2. The sum of the squares of the dimensions of the symmetry operations = 6.

i.e., l

1

2

+ l

2

2

+ l

3

2

= h = 6.

This can only be satisfied by, 2 one dimensional and 1 two dimensional representations.

C

3v

E

2C

3

3

v

1

1

a

1

b

1

2

1

a

2

b

2

3

2

a

3

b

3

3. The sum of the dimensions of

1

also 6.

Therefore, its characters are (1 1 1).

C

3v

E

2C

3

3

v

1

1 1 1

2

1

a

2

b

2

3

2

a

3

b

3

4. All operations must satisfy the orthogonality condition,

R

i

(R)

j

(R) = 0

i.e., For

1

.

2

i.e., 1.1 + 2 . a

2

.1 + 3 . b

2

. 1 = 0

Let a

2

= 1 and b

2

= -1

Then

1

.

2

= 0

C

3v

E

2C

3

3

v

1

1 1 1

2

1 1 -1

3

2

a

3

b

3

i.e., For

3

.

2

i.e., 2.1 + 2 . a

3

.1 - 3 . b

3

. 1 = 0

Let a

3

= -1 and b

3

= 0

Then

3

.

2

= 0

C

3v

E

2C

3

3

v

1

1 1 1

2

1 1 -1

3

2 -1 0

For any character table there are 4 areas.

For Area I:

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Assign the Mullicon symbols.

C

3v

E

2C

3

3

v

A

1

1 1 1

A

2

1 1 -1

B 2 -1 0

For Area III:

In order to assign the Cartesian coordinates different operations are performed on each of the axes. Here we were finding the symbols X, Y,

Z represents coordinates and rotations R

x

, R

y

and R

z

.

Consider,

The characters are 1 1 1 corresponding to A

1

.

The characters are 1 -1 1, the character corresponding to C

3

will be -1. Therefore it will be E. Similarly for vector Y, we get 1 -1 1 and this

also E.

Similar arrangement could be made to rotation axes R

x

, R

y

, R

z

.

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The characters are 1 -1 1. Therefore it corresponds to E and it will become R

x

.

The characters are 1 1 -1. Therefore it corresponds to A

2

and it will become R

z

.

Similarly for E the characters are 2 -1 0 and it will become R

y

.

C

3v

E

2C

3

3

v

Linear Functions, Rotations

A

1

1 1 1 Z

A

2

1 1 -1

R

z

E 2 -1 0 (X, Y) (Rx, Ry)

Area IV:

Which represents the squares and binary products.

A

1

= Z = 1 1 1

A

1

2

= Z

2

= 1 1 1 = A

1

XY = E = 2 -1 0 = E

XZ = E . A

1

= 2 -1 0 = E

YZ = E . A

1

= 2 -1 0 = E

Therefore the actual character table for C

3v

point group will be,

C

3v

E

2C

3

3

v

Linear Functions, Rotations Quadratic

A

1

1 1 1 Z

Z

2

A

2

1 1 -1

R

z

E 2 -1 0 (X, Y) (Rx, Ry) (XY), (XZ), (YZ)

Some Important Character Tables for Molecular Point Groups:

Character Table for Non Axial Point Groups: 1.

Character Table for C

n

Point Groups: 2.

Character Table for C

nv

Point Groups: 3.

Character Table for C

nh

Point Groups: 4.

Character Table for D

n

Point Groups: 5.

Character Table for D

nh

Point Groups: 6.

Character Table for D

nd

Point Groups: 7.

Character Table for S

n

Point Groups: 8.

Character Tables for Higher Point Groups: 9.

Character Tables for Linear Point Groups: 10.

Developed under a Research grant from NMEICT, MHRD

by

Amrita CREATE (Center for Research in Advanced Technologies for Education),

VALUE (Virtual Amrita Laboratories Universalizing Education)

Amrita University, India 2009 - 2014

http://www.amrita.edu/create

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