Reduction formula for point group D2
Characters for molecular motions
| Motion |
E |
C2 (z) |
C2 (y) |
C2 (x) |
| Cartesian 3N |
51 |
-1 |
-1 |
-1 |
| Translation (x,y,z) |
3 |
-1 |
-1 |
-1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
-1 |
-1 |
| Vibration |
45 |
1 |
1 |
1 |
Decomposition into Irreducible representations
| Motion |
A |
B1 |
B2 |
B3 |
Total |
| Cartesian 3N |
12 |
13 |
13 |
13 |
51 |
| Translation (x,y,z) |
0 |
1 |
1 |
1 |
3 |
| Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
1 |
3 |
| Vibration |
12 |
11 |
11 |
11 |
45 |
Molecule Parameter
| Number of Atoms (N) |
17 |
| Number of internal coordinates |
45 |
| Number of independant internal coordinates |
12 |
| Number of vibrational modes |
45 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A |
B1 |
B2 |
B3 |
Total |
| Linear (IR) |
12 |
11 |
11 |
11 |
33 / 12 |
| Quadratic (Raman) |
12 |
11 |
11 |
11 |
45 / 0 |
| IR + Raman |
- |
11 |
11 |
11 |
33 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
C2 (z) |
C2 (y) |
C2 (x) |
| linear |
1 |
45 |
1 |
1 |
1 |
| quadratic |
2 |
1.035 |
23 |
23 |
23 |
| cubic |
3 |
16.215 |
23 |
23 |
23 |
| quartic |
4 |
194.580 |
276 |
276 |
276 |
| quintic |
5 |
1.906.884 |
276 |
276 |
276 |
| sextic |
6 |
15.890.700 |
2.300 |
2.300 |
2.300 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A |
B1 |
B2 |
B3 |
| linear |
1 |
12 |
11 |
11 |
11 |
| quadratic |
2 |
276 |
253 |
253 |
253 |
| cubic |
3 |
4.071 |
4.048 |
4.048 |
4.048 |
| quartic |
4 |
48.852 |
48.576 |
48.576 |
48.576 |
| quintic |
5 |
476.928 |
476.652 |
476.652 |
476.652 |
| sextic |
6 |
3.974.400 |
3.972.100 |
3.972.100 |
3.972.100 |
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