Characters of representations for molecular motions
Motion |
E |
C2 |
i |
σh |
Cartesian 3N |
18 |
0 |
0 |
6 |
Translation (x,y,z) |
3 |
-1 |
-3 |
1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
3 |
-1 |
Vibration |
12 |
2 |
0 |
6 |
Decomposition to irreducible representations
Motion |
Ag |
Bg |
Au |
Bu |
Total |
Cartesian 3N |
6 |
3 |
3 |
6 |
18 |
Translation (x,y,z) |
0 |
0 |
1 |
2 |
3 |
Rotation (Rx,Ry,Rz) |
1 |
2 |
0 |
0 |
3 |
Vibration |
5 |
1 |
2 |
4 |
12 |
Molecular parameter
Number of Atoms (N) |
6
|
Number of internal coordinates |
12
|
Number of independant internal coordinates |
5
|
Number of vibrational modes |
12
|
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
Ag |
Bg |
Au |
Bu |
Total |
Linear (IR) |
5 |
1 |
2 |
4 |
6 / 6 |
Quadratic (Raman) |
5 |
1 |
2 |
4 |
6 / 6 |
IR + Raman |
- - - - |
- - - - |
- - - - |
- - - - |
0* / 0 |
* Parity Mutual Exclusion Principle
Characters of force fields
(Symmetric powers of vibration representation)
Force field |
E |
C2 |
i |
σh |
linear |
12 |
2 |
0 |
6 |
quadratic |
78 |
8 |
6 |
24 |
cubic |
364 |
14 |
0 |
74 |
quartic |
1.365 |
35 |
21 |
195 |
quintic |
4.368 |
56 |
0 |
456 |
sextic |
12.376 |
112 |
56 |
976 |
Decomposition to irreducible representations
Column with number of nonvanshing force constants highlighted
Force field |
Ag |
Bg |
Au |
Bu |
linear |
5 |
1 |
2 |
4 |
quadratic |
29 |
13 |
14 |
22 |
cubic |
113 |
69 |
76 |
106 |
quartic |
404 |
289 |
296 |
376 |
quintic |
1.220 |
964 |
992 |
1.192 |
sextic |
3.380 |
2.836 |
2.864 |
3.296 |
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
2h
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(Bu) |
..15. |
AgAg. | ..1. |
BgBg. | ..3. |
AuAu. | ..10. |
BuBu. | | |
| |
| |
| |
| |
| |
Subtotal: 29 / 4 / 4 |
Irrep combinations (i,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Bu) |
Subtotal: 0 / 0 / 6 |
Total: 29 / 4 / 10 |
Contributions to nonvanishing cubic force field constants
Irrep combinations (i,i,i) with indices: pos(Ag) ≤ i ≤ pos(Bu) |
..35. |
AgAgAg. | | |
| |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 35 / 1 / 4 |
Irrep combinations (i,i,j) (i,j,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Bu) |
..5. |
AgBgBg. | ..15. |
AgAuAu. | ..50. |
AgBuBu. | | |
| |
| |
| |
| |
| |
| |
Subtotal: 70 / 3 / 12 |
Irrep combinations (i,j,k) with indices: pos(Ag) ≤ i ≤ j ≤ k ≤ pos(Bu) |
..8. |
BgAuBu. | | |
| |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 8 / 1 / 4 |
Total: 113 / 5 / 20 |
Contributions to nonvanishing quartic force field constants
Irrep combinations (i,i,i,i) with indices: pos(Ag) ≤ i ≤ pos(Bu) |
..70. |
AgAgAgAg. | ..1. |
BgBgBgBg. | ..5. |
AuAuAuAu. | ..35. |
BuBuBuBu. | | |
| |
| |
| |
| |
| |
Subtotal: 111 / 4 / 4 |
Irrep combinations (i,i,i,j) (i,j,j,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Bu) |
Subtotal: 0 / 0 / 12 |
Irrep combinations (i,i,j,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Bu) |
..15. |
AgAgBgBg. | ..45. |
AgAgAuAu. | ..150. |
AgAgBuBu. | ..3. |
BgBgAuAu. | ..10. |
BgBgBuBu. | ..30. |
AuAuBuBu. | | |
| |
| |
| |
Subtotal: 253 / 6 / 6 |
Irrep combinations (i,i,j,k) (i,j,j,k) (i,j,k,k) with indices: pos(Ag) ≤ i ≤ j ≤ k ≤ pos(Bu) |
Subtotal: 0 / 0 / 12 |
Irrep combinations (i,j,k,l) with indices: pos(Ag) ≤ i ≤ j ≤ k ≤ l ≤ pos(Bu) |
..40. |
AgBgAuBu. | | |
| |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 40 / 1 / 1 |
Total: 404 / 11 / 35 |
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Last update November, 13th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement