Reduction formula for point group D2
Characters for molecular motions
Motion |
E |
C2 (z) |
C2 (y) |
C2 (x) |
Cartesian 3N |
60 |
0 |
0 |
0 |
Translation (x,y,z) |
3 |
-1 |
-1 |
-1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
-1 |
-1 |
Vibration |
54 |
2 |
2 |
2 |
Decomposition into Irreducible representations
Motion |
A |
B1 |
B2 |
B3 |
Total |
Cartesian 3N |
15 |
15 |
15 |
15 |
60 |
Translation (x,y,z) |
0 |
1 |
1 |
1 |
3 |
Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
1 |
3 |
Vibration |
15 |
13 |
13 |
13 |
54 |
Molecule Parameter
Number of Atoms (N) |
20 |
Number of internal coordinates |
54 |
Number of independant internal coordinates |
15 |
Number of vibrational modes |
54 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A |
B1 |
B2 |
B3 |
Total |
Linear (IR) |
15 |
13 |
13 |
13 |
39 / 15 |
Quadratic (Raman) |
15 |
13 |
13 |
13 |
54 / 0 |
IR + Raman |
- |
13 |
13 |
13 |
39 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
C2 (z) |
C2 (y) |
C2 (x) |
linear |
1 |
54 |
2 |
2 |
2 |
quadratic |
2 |
1.485 |
29 |
29 |
29 |
cubic |
3 |
27.720 |
56 |
56 |
56 |
quartic |
4 |
395.010 |
434 |
434 |
434 |
quintic |
5 |
4.582.116 |
812 |
812 |
812 |
sextic |
6 |
45.057.474 |
4.466 |
4.466 |
4.466 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A |
B1 |
B2 |
B3 |
linear |
1 |
15 |
13 |
13 |
13 |
quadratic |
2 |
393 |
364 |
364 |
364 |
cubic |
3 |
6.972 |
6.916 |
6.916 |
6.916 |
quartic |
4 |
99.078 |
98.644 |
98.644 |
98.644 |
quintic |
5 |
1.146.138 |
1.145.326 |
1.145.326 |
1.145.326 |
sextic |
6 |
11.267.718 |
11.263.252 |
11.263.252 |
11.263.252 |
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