Characters of representations for molecular motions
| Motion |
E |
C4 |
C2 |
(C4)3 |
i |
(S4)3 |
σh |
S4 |
| Cartesian 3N |
39 |
5 |
-5 |
5 |
-3 |
-1 |
9 |
-1 |
| Translation (x,y,z) |
3 |
1 |
-1 |
1 |
-3 |
-1 |
1 |
-1 |
| Rotation (Rx,Ry,Rz) |
3 |
1 |
-1 |
1 |
3 |
1 |
-1 |
1 |
| Vibration |
33 |
3 |
-3 |
3 |
-3 |
-1 |
9 |
-1 |
Decomposition to irreducible representations
| Motion |
Ag |
Bg |
Eg*
|
Au |
Bu |
Eu*
|
Total |
| Cartesian 3N |
6 |
4 |
4 |
5 |
2 |
7 |
28 |
| Translation (x,y,z) |
0 |
0 |
0 |
1 |
0 |
1 |
2 |
| Rotation (Rx,Ry,Rz) |
1 |
0 |
1 |
0 |
0 |
0 |
2 |
| Vibration |
5 |
4 |
3 |
4 |
2 |
6 |
24 |
Molecular parameter
| Number of Atoms (N) |
13
|
| Number of internal coordinates |
33
|
| Number of independant internal coordinates |
5
|
| Number of vibrational modes |
24
|
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
Ag |
Bg |
Eg*
|
Au |
Bu |
Eu*
|
Total |
| Linear (IR) |
5 |
4 |
3 |
4 |
2 |
6 |
10 / 14 |
| Quadratic (Raman) |
5 |
4 |
3 |
4 |
2 |
6 |
12 / 12 |
| IR + Raman |
- - - - |
- - - - |
- - - - |
- - - - |
2 |
- - - - |
0* / 2 |
* Parity Mutual Exclusion Principle
Characters of force fields
(Symmetric powers of vibration representation)
| Force field |
E |
C4 |
C2 |
(C4)3 |
i |
(S4)3 |
σh |
S4 |
| linear |
33 |
3 |
-3 |
3 |
-3 |
-1 |
9 |
-1 |
| quadratic |
561 |
3 |
21 |
3 |
21 |
-1 |
57 |
-1 |
| cubic |
6.545 |
1 |
-55 |
1 |
-55 |
1 |
273 |
1 |
| quartic |
58.905 |
9 |
225 |
9 |
225 |
9 |
1.113 |
9 |
| quintic |
435.897 |
27 |
-531 |
27 |
-531 |
-9 |
3.969 |
-9 |
| sextic |
2.760.681 |
27 |
1.653 |
27 |
1.653 |
-9 |
12.817 |
-9 |
Decomposition to irreducible representations
Column with number of nonvanshing force constants highlighted
| Force field |
Ag |
Bg |
Eg*
|
Au |
Bu |
Eu*
|
| linear |
5 |
4 |
3 |
4 |
2 |
6 |
| quadratic |
83 |
82 |
63 |
64 |
62 |
72 |
| cubic |
839 |
838 |
784 |
784 |
784 |
866 |
| quartic |
7.563 |
7.554 |
7.224 |
7.224 |
7.224 |
7.446 |
| quintic |
54.855 |
54.846 |
53.991 |
54.000 |
53.982 |
55.116 |
| sextic |
347.105 |
347.096 |
343.483 |
343.492 |
343.474 |
346.274 |
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
Contributions to nonvanishing force field constants
pos(X) : Position of irreducible representation (irrep) X in character table of C
4h
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(Ag) ≤ i ≤ pos(Eu) |
|---|
| ..15. |
AgAg. | ..10. |
BgBg. | ..9. |
EgEg. | ..10. |
AuAu. | ..3. |
BuBu. | ..36. |
EuEu. | | |
| |
| |
| |
| Subtotal: 83 / 6 / 6 |
| Irrep combinations (i,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Eu) |
|---|
| Subtotal: 0 / 0 / 15 |
| Total: 83 / 6 / 21 |
Contributions to nonvanishing cubic force field constants
| Irrep combinations (i,i,i) with indices: pos(Ag) ≤ i ≤ pos(Eu) |
|---|
| ..35. |
AgAgAg. | | |
| |
| |
| |
| |
| |
| |
| |
| |
| Subtotal: 35 / 1 / 6 |
| Irrep combinations (i,i,j) (i,j,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Eu) |
|---|
| ..50. |
AgBgBg. | ..45. |
AgEgEg. | ..50. |
AgAuAu. | ..15. |
AgBuBu. | ..180. |
AgEuEu. | ..48. |
BgEgEg. | ..168. |
BgEuEu. | | |
| |
| |
| Subtotal: 556 / 7 / 30 |
| Irrep combinations (i,j,k) with indices: pos(Ag) ≤ i ≤ j ≤ k ≤ pos(Eu) |
|---|
| ..32. |
BgAuBu. | ..144. |
EgAuEu. | ..72. |
EgBuEu. | | |
| |
| |
| |
| |
| |
| |
| Subtotal: 248 / 3 / 20 |
| Total: 839 / 11 / 56 |
Contributions to nonvanishing quartic force field constants
| Irrep combinations (i,i,i,i) with indices: pos(Ag) ≤ i ≤ pos(Eu) |
|---|
| ..70. |
AgAgAgAg. | ..35. |
BgBgBgBg. | ..66. |
EgEgEgEg. | ..35. |
AuAuAuAu. | ..5. |
BuBuBuBu. | ..693. |
EuEuEuEu. | | |
| |
| |
| |
| Subtotal: 904 / 6 / 6 |
| Irrep combinations (i,i,i,j) (i,j,j,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Eu) |
|---|
| Subtotal: 0 / 0 / 30 |
| Irrep combinations (i,i,j,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Eu) |
|---|
| ..150. |
AgAgBgBg. | ..135. |
AgAgEgEg. | ..150. |
AgAgAuAu. | ..45. |
AgAgBuBu. | ..540. |
AgAgEuEu. | ..90. |
BgBgEgEg. | ..100. |
BgBgAuAu. | ..30. |
BgBgBuBu. | ..360. |
BgBgEuEu. | ..90. |
EgEgAuAu. |
| ..27. |
EgEgBuBu. | ..828. |
EgEgEuEu. | ..30. |
AuAuBuBu. | ..360. |
AuAuEuEu. | ..108. |
BuBuEuEu. | | |
| |
| |
| |
| |
| Subtotal: 3.043 / 15 / 15 |
| Irrep combinations (i,i,j,k) (i,j,j,k) (i,j,k,k) with indices: pos(Ag) ≤ i ≤ j ≤ k ≤ pos(Eu) |
|---|
| ..96. |
EgEgAuBu. | ..240. |
AgBgEgEg. | ..840. |
AgBgEuEu. | ..336. |
AuBuEuEu. | | |
| |
| |
| |
| |
| |
| Subtotal: 1.512 / 4 / 60 |
| Irrep combinations (i,j,k,l) with indices: pos(Ag) ≤ i ≤ j ≤ k ≤ l ≤ pos(Eu) |
|---|
| ..160. |
AgBgAuBu. | ..720. |
AgEgAuEu. | ..360. |
AgEgBuEu. | ..576. |
BgEgAuEu. | ..288. |
BgEgBuEu. | | |
| |
| |
| |
| |
| Subtotal: 2.104 / 5 / 15 |
| Total: 7.563 / 30 / 126 |
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Last update November, 13th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement