Reduction formula for point group T
Characters for molecular motions
| Motion |
E |
4C3 |
4(C3)2 |
3C2 |
| Cartesian 3N |
72 |
0 |
0 |
0 |
| Translation (x,y,z) |
3 |
0 |
0 |
-1 |
| Rotation (Rx,Ry,Rz) |
3 |
0 |
0 |
-1 |
| Vibration |
66 |
0 |
0 |
2 |
Decomposition into Irreducible representations
| Motion |
A |
E |
T |
Total |
| Cartesian 3N |
6 |
6 |
18 |
30 |
| Translation (x,y,z) |
0 |
0 |
1 |
1 |
| Rotation (Rx,Ry,Rz) |
0 |
0 |
1 |
1 |
| Vibration |
6 |
6 |
16 |
28 |
Molecule Parameter
| Number of Atoms (N) |
24 |
| Number of internal coordinates |
66 |
| Number of independant internal coordinates |
6 |
| Number of vibrational modes |
28 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A |
E |
T |
Total |
| Linear (IR) |
6 |
6 |
16 |
16 / 12 |
| Quadratic (Raman) |
6 |
6 |
16 |
28 / 0 |
| IR + Raman |
- |
- |
16 |
16 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
4C3 |
4(C3)2 |
3C2 |
| linear |
1 |
66 |
0 |
0 |
2 |
| quadratic |
2 |
2.211 |
0 |
0 |
35 |
| cubic |
3 |
50.116 |
22 |
22 |
68 |
| quartic |
4 |
864.501 |
0 |
0 |
629 |
| quintic |
5 |
12.103.014 |
0 |
0 |
1.190 |
| sextic |
6 |
143.218.999 |
253 |
253 |
7.735 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A |
E |
T |
| linear |
1 |
6 |
6 |
16 |
| quadratic |
2 |
193 |
193 |
544 |
| cubic |
3 |
4.208 |
4.186 |
12.512 |
| quartic |
4 |
72.199 |
72.199 |
215.968 |
| quintic |
5 |
1.008.882 |
1.008.882 |
3.025.456 |
| sextic |
6 |
11.937.019 |
11.936.766 |
35.802.816 |
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