Reduction formula for point group T
Characters for molecular motions
Motion |
E |
4C3 |
4(C3)2 |
3C2 |
Cartesian 3N |
156 |
0 |
0 |
0 |
Translation (x,y,z) |
3 |
0 |
0 |
-1 |
Rotation (Rx,Ry,Rz) |
3 |
0 |
0 |
-1 |
Vibration |
150 |
0 |
0 |
2 |
Decomposition into Irreducible representations
Motion |
A |
E |
T |
Total |
Cartesian 3N |
13 |
13 |
39 |
65 |
Translation (x,y,z) |
0 |
0 |
1 |
1 |
Rotation (Rx,Ry,Rz) |
0 |
0 |
1 |
1 |
Vibration |
13 |
13 |
37 |
63 |
Molecule Parameter
Number of Atoms (N) |
52 |
Number of internal coordinates |
150 |
Number of independant internal coordinates |
13 |
Number of vibrational modes |
63 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A |
E |
T |
Total |
Linear (IR) |
13 |
13 |
37 |
37 / 26 |
Quadratic (Raman) |
13 |
13 |
37 |
63 / 0 |
IR + Raman |
- |
- |
37 |
37 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
4C3 |
4(C3)2 |
3C2 |
linear |
1 |
150 |
0 |
0 |
2 |
quadratic |
2 |
11.325 |
0 |
0 |
77 |
cubic |
3 |
573.800 |
50 |
50 |
152 |
quartic |
4 |
21.947.850 |
0 |
0 |
3.002 |
quintic |
5 |
675.993.780 |
0 |
0 |
5.852 |
sextic |
6 |
17.463.172.650 |
1.275 |
1.275 |
79.002 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A |
E |
T |
linear |
1 |
13 |
13 |
37 |
quadratic |
2 |
963 |
963 |
2.812 |
cubic |
3 |
47.888 |
47.838 |
143.412 |
quartic |
4 |
1.829.738 |
1.829.738 |
5.486.212 |
quintic |
5 |
56.334.278 |
56.334.278 |
168.996.982 |
sextic |
6 |
1.455.284.988 |
1.455.283.713 |
4.365.773.412 |
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