Reduction formula for point group D2
Characters for molecular motions
Motion |
E |
C2 (z) |
C2 (y) |
C2 (x) |
Cartesian 3N |
42 |
-2 |
-2 |
-2 |
Translation (x,y,z) |
3 |
-1 |
-1 |
-1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
-1 |
-1 |
Vibration |
36 |
0 |
0 |
0 |
Decomposition into Irreducible representations
Motion |
A |
B1 |
B2 |
B3 |
Total |
Cartesian 3N |
9 |
11 |
11 |
11 |
42 |
Translation (x,y,z) |
0 |
1 |
1 |
1 |
3 |
Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
1 |
3 |
Vibration |
9 |
9 |
9 |
9 |
36 |
Molecule Parameter
Number of Atoms (N) |
14 |
Number of internal coordinates |
36 |
Number of independant internal coordinates |
9 |
Number of vibrational modes |
36 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A |
B1 |
B2 |
B3 |
Total |
Linear (IR) |
9 |
9 |
9 |
9 |
27 / 9 |
Quadratic (Raman) |
9 |
9 |
9 |
9 |
36 / 0 |
IR + Raman |
- |
9 |
9 |
9 |
27 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
C2 (z) |
C2 (y) |
C2 (x) |
linear |
1 |
36 |
0 |
0 |
0 |
quadratic |
2 |
666 |
18 |
18 |
18 |
cubic |
3 |
8.436 |
0 |
0 |
0 |
quartic |
4 |
82.251 |
171 |
171 |
171 |
quintic |
5 |
658.008 |
0 |
0 |
0 |
sextic |
6 |
4.496.388 |
1.140 |
1.140 |
1.140 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A |
B1 |
B2 |
B3 |
linear |
1 |
9 |
9 |
9 |
9 |
quadratic |
2 |
180 |
162 |
162 |
162 |
cubic |
3 |
2.109 |
2.109 |
2.109 |
2.109 |
quartic |
4 |
20.691 |
20.520 |
20.520 |
20.520 |
quintic |
5 |
164.502 |
164.502 |
164.502 |
164.502 |
sextic |
6 |
1.124.952 |
1.123.812 |
1.123.812 |
1.123.812 |
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