Characters of representations for molecular motions

Motion	E
Cartesian 3N	0
Translation (x,y,z)	3
Rotation (Rx,Ry,Rz)	3
Vibration	-6

Decomposition to irreducible representations

Motion	A	Total
Cartesian 3N	0	0
Translation (x,y,z)	3	3
Rotation (Rx,Ry,Rz)	3	3
Vibration	-6	-6

Molecular parameter

Number of Atoms (N)	0
Number of internal coordinates	-6
Number of independant internal coordinates	-6
Number of vibrational modes	-6

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Force field analysis

Allowed / forbidden vibronational transitions

Operator	A	Total
Linear (IR)	-6	-6 / 0
Quadratic (Raman)	-6	-6 / 0
IR + Raman	-6	-6 / 0

Characters of force fields
(Symmetric powers of vibration representation)

Force field	E
linear	-6
quadratic	15
cubic	-20
quartic	15
quintic	-6
sextic	1

Decomposition to irreducible representations
Column with number of nonvanshing force constants highlighted

Force field	A
linear	-6
quadratic	15
cubic	-20
quartic	15
quintic	-6
sextic	1

Further Reading

• J.K.G. Watson, J. Mol. Spec. 41 229 (1972)
  The Numbers of Structural Parameters and Potential Constants of Molecules
  
  
• X.F. Zhou, P. Pulay. J. Comp. Chem. 10 No. 7, 935-938 (1989)
  Characters for Symmetric and Antisymmetric Higher Powers of Representations:
  Application to the Number of Anharmonic Force Constants in Symmetrical Molecules
  
  
• F. Varga, L. Nemes, J.K.G. Watson. J. Phys. B: At. Mol. Opt. Phys. 10 No. 7, 5043-5048 (1996)
  The number of anharmonic potential constants of the fullerenes C₆₀ and C₇₀

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Contributions to nonvanishing force field constants

pos(X) : Position of irreducible representation (irrep) X in character table of C₁

Subtotal: <Number of nonvanishing force constants in subsection> / <number of nonzero irrep combinations in subsection> / <number of irrep combinations in subsection>
Total: <Number of nonvanishing force constants in force field> / <number of nonzero irrep combinations in force field> / <number of irrep combinations in force field>

Contributions to nonvanishing quadratic force field constants

Irrep combinations (i,i) with indices: pos(A) ≤ i ≤ pos(A)
..15.	AA.
Subtotal: 15 / 1 / 1
Irrep combinations (i,j) with indices: pos(A) ≤ i ≤ j ≤ pos(A)
Subtotal: 0 / 0 / 0
Total: 15 / 1 / 1

Contributions to nonvanishing cubic force field constants

Irrep combinations (i,i,i) with indices: pos(A) ≤ i ≤ pos(A)
Subtotal: -20 / 0 / 1
Irrep combinations (i,i,j) (i,j,j) with indices: pos(A) ≤ i ≤ j ≤ pos(A)
Subtotal: 0 / 0 / 0
Irrep combinations (i,j,k) with indices: pos(A) ≤ i ≤ j ≤ k ≤ pos(A)
Subtotal: 0 / 0 / 0
Total: -20 / 0 / 1

Contributions to nonvanishing quartic force field constants

Irrep combinations (i,i,i,i) with indices: pos(A) ≤ i ≤ pos(A)
..15.	AAAA.
Subtotal: 15 / 1 / 1
Irrep combinations (i,i,i,j) (i,j,j,j) with indices: pos(A) ≤ i ≤ j ≤ pos(A)
Subtotal: 0 / 0 / 0
Irrep combinations (i,i,j,j) with indices: pos(A) ≤ i ≤ j ≤ pos(A)
Subtotal: 0 / 0 / 0
Irrep combinations (i,i,j,k) (i,j,j,k) (i,j,k,k) with indices: pos(A) ≤ i ≤ j ≤ k ≤ pos(A)
Subtotal: 0 / 0 / 0
Irrep combinations (i,j,k,l) with indices: pos(A) ≤ i ≤ j ≤ k ≤ l ≤ pos(A)
Subtotal: 0 / 0 / 0
Total: 15 / 1 / 1

Calculate contributions to

A

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