Reduction formula for point group D3
Characters for molecular motions
Motion |
E |
2C3 (z) |
3C'2 |
Cartesian 3N |
48 |
0 |
0 |
Translation (x,y,z) |
3 |
0 |
-1 |
Rotation (Rx,Ry,Rz) |
3 |
0 |
-1 |
Vibration |
42 |
0 |
2 |
Decomposition into Irreducible representations
Motion |
A1 |
A2 |
E |
Total |
Cartesian 3N |
8 |
8 |
16 |
32 |
Translation (x,y,z) |
0 |
1 |
1 |
2 |
Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
2 |
Vibration |
8 |
6 |
14 |
28 |
Molecule Parameter
Number of Atoms (N) |
16 |
Number of internal coordinates |
42 |
Number of independant internal coordinates |
8 |
Number of vibrational modes |
28 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A1 |
A2 |
E |
Total |
Linear (IR) |
8 |
6 |
14 |
20 / 8 |
Quadratic (Raman) |
8 |
6 |
14 |
22 / 6 |
IR + Raman |
- |
- |
14 |
14 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
2C3 (z) |
3C'2 |
linear |
1 |
42 |
0 |
2 |
quadratic |
2 |
903 |
0 |
23 |
cubic |
3 |
13.244 |
14 |
44 |
quartic |
4 |
148.995 |
0 |
275 |
quintic |
5 |
1.370.754 |
0 |
506 |
sextic |
6 |
10.737.573 |
105 |
2.277 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A1 |
A2 |
E |
linear |
1 |
8 |
6 |
14 |
quadratic |
2 |
162 |
139 |
301 |
cubic |
3 |
2.234 |
2.190 |
4.410 |
quartic |
4 |
24.970 |
24.695 |
49.665 |
quintic |
5 |
228.712 |
228.206 |
456.918 |
sextic |
6 |
1.790.769 |
1.788.492 |
3.579.156 |
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