Reduction formula for point group Ci
Characters for molecular motions
| Motion |
E |
i |
| Cartesian 3N |
75 |
-3 |
| Translation (x,y,z) |
3 |
-3 |
| Rotation (Rx,Ry,Rz) |
3 |
3 |
| Vibration |
69 |
-3 |
Decomposition into Irreducible representations
| Motion |
Ag |
Au |
Total |
| Cartesian 3N |
36 |
39 |
75 |
| Translation (x,y,z) |
0 |
3 |
3 |
| Rotation (Rx,Ry,Rz) |
3 |
0 |
3 |
| Vibration |
33 |
36 |
69 |
Molecule Parameter
| Number of Atoms (N) |
25 |
| Number of internal coordinates |
69 |
| Number of independant internal coordinates |
33 |
| Number of vibrational modes |
69 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
Ag |
Au |
Total |
| Linear (IR) |
33 |
36 |
36 / 33 |
| Quadratic (Raman) |
33 |
36 |
33 / 36 |
| IR + Raman |
- |
- |
0* / 0 |
* Center of inversion: Mutual Exclusion Principle
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
i |
| linear |
1 |
69 |
-3 |
| quadratic |
2 |
2.415 |
39 |
| cubic |
3 |
57.155 |
-109 |
| quartic |
4 |
1.028.790 |
774 |
| quintic |
5 |
15.020.334 |
-2.034 |
| sextic |
6 |
185.250.786 |
10.434 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
Ag |
Au |
| linear |
1 |
33 |
36 |
| quadratic |
2 |
1.227 |
1.188 |
| cubic |
3 |
28.523 |
28.632 |
| quartic |
4 |
514.782 |
514.008 |
| quintic |
5 |
7.509.150 |
7.511.184 |
| sextic |
6 |
92.630.610 |
92.620.176 |
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