Reduction formula for point group T
Characters for molecular motions
| Motion |
E |
4C3 |
4(C3)2 |
3C2 |
| Cartesian 3N |
180 |
0 |
0 |
0 |
| Translation (x,y,z) |
3 |
0 |
0 |
-1 |
| Rotation (Rx,Ry,Rz) |
3 |
0 |
0 |
-1 |
| Vibration |
174 |
0 |
0 |
2 |
Decomposition into Irreducible representations
| Motion |
A |
E |
T |
Total |
| Cartesian 3N |
15 |
15 |
45 |
75 |
| Translation (x,y,z) |
0 |
0 |
1 |
1 |
| Rotation (Rx,Ry,Rz) |
0 |
0 |
1 |
1 |
| Vibration |
15 |
15 |
43 |
73 |
Molecule Parameter
| Number of Atoms (N) |
60 |
| Number of internal coordinates |
174 |
| Number of independant internal coordinates |
15 |
| Number of vibrational modes |
73 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A |
E |
T |
Total |
| Linear (IR) |
15 |
15 |
43 |
43 / 30 |
| Quadratic (Raman) |
15 |
15 |
43 |
73 / 0 |
| IR + Raman |
- |
- |
43 |
43 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
4C3 |
4(C3)2 |
3C2 |
| linear |
1 |
174 |
0 |
0 |
2 |
| quadratic |
2 |
15.225 |
0 |
0 |
89 |
| cubic |
3 |
893.200 |
58 |
58 |
176 |
| quartic |
4 |
39.524.100 |
0 |
0 |
4.004 |
| quintic |
5 |
1.407.057.960 |
0 |
0 |
7.832 |
| sextic |
6 |
41.977.229.140 |
1.711 |
1.711 |
121.396 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A |
E |
T |
| linear |
1 |
15 |
15 |
43 |
| quadratic |
2 |
1.291 |
1.291 |
3.784 |
| cubic |
3 |
74.516 |
74.458 |
223.256 |
| quartic |
4 |
3.294.676 |
3.294.676 |
9.880.024 |
| quintic |
5 |
117.256.788 |
117.256.788 |
351.762.532 |
| sextic |
6 |
3.498.133.918 |
3.498.132.207 |
10.494.276.936 |
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