Reduction formula for point group D2
Characters for molecular motions
Motion |
E |
C2 (z) |
C2 (y) |
C2 (x) |
Cartesian 3N |
120 |
0 |
0 |
0 |
Translation (x,y,z) |
3 |
-1 |
-1 |
-1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
-1 |
-1 |
Vibration |
114 |
2 |
2 |
2 |
Decomposition into Irreducible representations
Motion |
A |
B1 |
B2 |
B3 |
Total |
Cartesian 3N |
30 |
30 |
30 |
30 |
120 |
Translation (x,y,z) |
0 |
1 |
1 |
1 |
3 |
Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
1 |
3 |
Vibration |
30 |
28 |
28 |
28 |
114 |
Molecule Parameter
Number of Atoms (N) |
40 |
Number of internal coordinates |
114 |
Number of independant internal coordinates |
30 |
Number of vibrational modes |
114 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A |
B1 |
B2 |
B3 |
Total |
Linear (IR) |
30 |
28 |
28 |
28 |
84 / 30 |
Quadratic (Raman) |
30 |
28 |
28 |
28 |
114 / 0 |
IR + Raman |
- |
28 |
28 |
28 |
84 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
C2 (z) |
C2 (y) |
C2 (x) |
linear |
1 |
114 |
2 |
2 |
2 |
quadratic |
2 |
6.555 |
59 |
59 |
59 |
cubic |
3 |
253.460 |
116 |
116 |
116 |
quartic |
4 |
7.413.705 |
1.769 |
1.769 |
1.769 |
quintic |
5 |
174.963.438 |
3.422 |
3.422 |
3.422 |
sextic |
6 |
3.470.108.187 |
35.931 |
35.931 |
35.931 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A |
B1 |
B2 |
B3 |
linear |
1 |
30 |
28 |
28 |
28 |
quadratic |
2 |
1.683 |
1.624 |
1.624 |
1.624 |
cubic |
3 |
63.452 |
63.336 |
63.336 |
63.336 |
quartic |
4 |
1.854.753 |
1.852.984 |
1.852.984 |
1.852.984 |
quintic |
5 |
43.743.426 |
43.740.004 |
43.740.004 |
43.740.004 |
sextic |
6 |
867.553.995 |
867.518.064 |
867.518.064 |
867.518.064 |
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