Characters of representations for molecular motions
Motion |
E |
C2 |
i |
σh |
Cartesian 3N |
48 |
0 |
0 |
0 |
Translation (x,y,z) |
3 |
-1 |
-3 |
1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
3 |
-1 |
Vibration |
42 |
2 |
0 |
0 |
Decomposition to irreducible representations
Motion |
Ag |
Bg |
Au |
Bu |
Total |
Cartesian 3N |
12 |
12 |
12 |
12 |
48 |
Translation (x,y,z) |
0 |
0 |
1 |
2 |
3 |
Rotation (Rx,Ry,Rz) |
1 |
2 |
0 |
0 |
3 |
Vibration |
11 |
10 |
11 |
10 |
42 |
Molecular parameter
Number of Atoms (N) |
16
|
Number of internal coordinates |
42
|
Number of independant internal coordinates |
11
|
Number of vibrational modes |
42
|
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
Ag |
Bg |
Au |
Bu |
Total |
Linear (IR) |
11 |
10 |
11 |
10 |
21 / 21 |
Quadratic (Raman) |
11 |
10 |
11 |
10 |
21 / 21 |
IR + Raman |
- - - - |
- - - - |
- - - - |
- - - - |
0* / 0 |
* Parity Mutual Exclusion Principle
Characters of force fields
(Symmetric powers of vibration representation)
Force field |
E |
C2 |
i |
σh |
linear |
42 |
2 |
0 |
0 |
quadratic |
903 |
23 |
21 |
21 |
cubic |
13.244 |
44 |
0 |
0 |
quartic |
148.995 |
275 |
231 |
231 |
quintic |
1.370.754 |
506 |
0 |
0 |
sextic |
10.737.573 |
2.277 |
1.771 |
1.771 |
Decomposition to irreducible representations
Column with number of nonvanshing force constants highlighted
Force field |
Ag |
Bg |
Au |
Bu |
linear |
11 |
10 |
11 |
10 |
quadratic |
242 |
220 |
221 |
220 |
cubic |
3.322 |
3.300 |
3.322 |
3.300 |
quartic |
37.433 |
37.180 |
37.202 |
37.180 |
quintic |
342.815 |
342.562 |
342.815 |
342.562 |
sextic |
2.685.848 |
2.683.824 |
2.684.077 |
2.683.824 |
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) |
..66. |
AgAg. | ..55. |
BgBg. | ..66. |
AuAu. | ..55. |
BuBu. | | |
| |
| |
| |
| |
| |
Subtotal: 242 / 4 / 4 |
Irrep combinations (i,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Bu) |
Subtotal: 0 / 0 / 6 |
Total: 242 / 4 / 10 |
Contributions to nonvanishing cubic force field constants
Irrep combinations (i,i,i) with indices: pos(Ag) ≤ i ≤ pos(Bu) |
..286. |
AgAgAg. | | |
| |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 286 / 1 / 4 |
Irrep combinations (i,i,j) (i,j,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Bu) |
..605. |
AgBgBg. | ..726. |
AgAuAu. | ..605. |
AgBuBu. | | |
| |
| |
| |
| |
| |
| |
Subtotal: 1.936 / 3 / 12 |
Irrep combinations (i,j,k) with indices: pos(Ag) ≤ i ≤ j ≤ k ≤ pos(Bu) |
..1.100. |
BgAuBu. | | |
| |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 1.100 / 1 / 4 |
Total: 3.322 / 5 / 20 |
Contributions to nonvanishing quartic force field constants
Irrep combinations (i,i,i,i) with indices: pos(Ag) ≤ i ≤ pos(Bu) |
..1.001. |
AgAgAgAg. | ..715. |
BgBgBgBg. | ..1.001. |
AuAuAuAu. | ..715. |
BuBuBuBu. | | |
| |
| |
| |
| |
| |
Subtotal: 3.432 / 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) |
..3.630. |
AgAgBgBg. | ..4.356. |
AgAgAuAu. | ..3.630. |
AgAgBuBu. | ..3.630. |
BgBgAuAu. | ..3.025. |
BgBgBuBu. | ..3.630. |
AuAuBuBu. | | |
| |
| |
| |
Subtotal: 21.901 / 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) |
..12.100. |
AgBgAuBu. | | |
| |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 12.100 / 1 / 1 |
Total: 37.433 / 11 / 35 |
Calculate contributions to
Last update November, 13th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement