Reduction formula for point group D2
Characters for molecular motions
| Motion |
E |
C2 (z) |
C2 (y) |
C2 (x) |
| Cartesian 3N |
240 |
0 |
0 |
0 |
| Translation (x,y,z) |
3 |
-1 |
-1 |
-1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
-1 |
-1 |
| Vibration |
234 |
2 |
2 |
2 |
Decomposition into Irreducible representations
| Motion |
A |
B1 |
B2 |
B3 |
Total |
| Cartesian 3N |
60 |
60 |
60 |
60 |
240 |
| Translation (x,y,z) |
0 |
1 |
1 |
1 |
3 |
| Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
1 |
3 |
| Vibration |
60 |
58 |
58 |
58 |
234 |
Molecule Parameter
| Number of Atoms (N) |
80 |
| Number of internal coordinates |
234 |
| Number of independant internal coordinates |
60 |
| Number of vibrational modes |
234 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A |
B1 |
B2 |
B3 |
Total |
| Linear (IR) |
60 |
58 |
58 |
58 |
174 / 60 |
| Quadratic (Raman) |
60 |
58 |
58 |
58 |
234 / 0 |
| IR + Raman |
- |
58 |
58 |
58 |
174 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
C2 (z) |
C2 (y) |
C2 (x) |
| linear |
1 |
234 |
2 |
2 |
2 |
| quadratic |
2 |
27.495 |
119 |
119 |
119 |
| cubic |
3 |
2.162.940 |
236 |
236 |
236 |
| quartic |
4 |
128.154.195 |
7.139 |
7.139 |
7.139 |
| quintic |
5 |
6.100.139.682 |
14.042 |
14.042 |
14.042 |
| sextic |
6 |
242.988.897.333 |
287.861 |
287.861 |
287.861 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A |
B1 |
B2 |
B3 |
| linear |
1 |
60 |
58 |
58 |
58 |
| quadratic |
2 |
6.963 |
6.844 |
6.844 |
6.844 |
| cubic |
3 |
540.912 |
540.676 |
540.676 |
540.676 |
| quartic |
4 |
32.043.903 |
32.036.764 |
32.036.764 |
32.036.764 |
| quintic |
5 |
1.525.045.452 |
1.525.031.410 |
1.525.031.410 |
1.525.031.410 |
| sextic |
6 |
60.747.440.229 |
60.747.152.368 |
60.747.152.368 |
60.747.152.368 |
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