Reduction formula for point group D3
Characters for molecular motions
| Motion |
E |
2C3 (z) |
3C'2 |
| Cartesian 3N |
72 |
0 |
0 |
| Translation (x,y,z) |
3 |
0 |
-1 |
| Rotation (Rx,Ry,Rz) |
3 |
0 |
-1 |
| Vibration |
66 |
0 |
2 |
Decomposition into Irreducible representations
| Motion |
A1 |
A2 |
E |
Total |
| Cartesian 3N |
12 |
12 |
24 |
48 |
| Translation (x,y,z) |
0 |
1 |
1 |
2 |
| Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
2 |
| Vibration |
12 |
10 |
22 |
44 |
Molecule Parameter
| Number of Atoms (N) |
24 |
| Number of internal coordinates |
66 |
| Number of independant internal coordinates |
12 |
| Number of vibrational modes |
44 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A1 |
A2 |
E |
Total |
| Linear (IR) |
12 |
10 |
22 |
32 / 12 |
| Quadratic (Raman) |
12 |
10 |
22 |
34 / 10 |
| IR + Raman |
- |
- |
22 |
22 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
2C3 (z) |
3C'2 |
| linear |
1 |
66 |
0 |
2 |
| quadratic |
2 |
2.211 |
0 |
35 |
| cubic |
3 |
50.116 |
22 |
68 |
| quartic |
4 |
864.501 |
0 |
629 |
| quintic |
5 |
12.103.014 |
0 |
1.190 |
| sextic |
6 |
143.218.999 |
253 |
7.735 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A1 |
A2 |
E |
| linear |
1 |
12 |
10 |
22 |
| quadratic |
2 |
386 |
351 |
737 |
| cubic |
3 |
8.394 |
8.326 |
16.698 |
| quartic |
4 |
144.398 |
143.769 |
288.167 |
| quintic |
5 |
2.017.764 |
2.016.574 |
4.034.338 |
| sextic |
6 |
23.873.785 |
23.866.050 |
47.739.582 |
Literature
- 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
Last update November, 13th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement