Characters of representations for molecular motions
Motion |
E |
C3 |
(C3)2 |
σh |
S3 |
(S3)5 |
Cartesian 3N |
21 |
0 |
0 |
7 |
-2 |
-2 |
Translation (x,y,z) |
3 |
0 |
0 |
1 |
-2 |
-2 |
Rotation (Rx,Ry,Rz) |
3 |
0 |
0 |
-1 |
2 |
2 |
Vibration |
15 |
0 |
0 |
7 |
-2 |
-2 |
Decomposition to irreducible representations
Motion |
A' |
E'*
|
A'' |
E''*
|
Total |
Cartesian 3N |
4 |
5 |
3 |
2 |
14 |
Translation (x,y,z) |
0 |
1 |
1 |
0 |
2 |
Rotation (Rx,Ry,Rz) |
1 |
0 |
0 |
1 |
2 |
Vibration |
3 |
4 |
2 |
1 |
10 |
Molecular parameter
Number of Atoms (N) |
7
|
Number of internal coordinates |
15
|
Number of independant internal coordinates |
3
|
Number of vibrational modes |
10
|
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A' |
E'*
|
A'' |
E''*
|
Total |
Linear (IR) |
3 |
4 |
2 |
1 |
6 / 4 |
Quadratic (Raman) |
3 |
4 |
2 |
1 |
8 / 2 |
IR + Raman |
- - - - |
4 |
- - - - |
- - - - |
4 / 0 |
Characters of force fields
(Symmetric powers of vibration representation)
Force field |
E |
C3 |
(C3)2 |
σh |
S3 |
(S3)5 |
linear |
15 |
0 |
0 |
7 |
-2 |
-2 |
quadratic |
120 |
0 |
0 |
32 |
2 |
2 |
cubic |
680 |
5 |
5 |
112 |
1 |
1 |
quartic |
3.060 |
0 |
0 |
332 |
-4 |
-4 |
quintic |
11.628 |
0 |
0 |
868 |
4 |
4 |
sextic |
38.760 |
15 |
15 |
2.064 |
3 |
3 |
Decomposition to irreducible representations
Column with number of nonvanshing force constants highlighted
Force field |
A' |
E'*
|
A'' |
E''*
|
linear |
3 |
4 |
2 |
1 |
quadratic |
26 |
25 |
14 |
15 |
cubic |
134 |
131 |
96 |
94 |
quartic |
564 |
566 |
456 |
454 |
quintic |
2.084 |
2.082 |
1.792 |
1.794 |
sextic |
6.810 |
6.801 |
6.120 |
6.114 |
Further Reading
- 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
- F. Varga, L. Nemes, J.K.G. Watson. J. Phys. B: At. Mol. Opt. Phys. 10 No. 7, 5043-5048 (1996)
The number of anharmonic potential constants of the fullerenes C60 and C70
Contributions to nonvanishing force field constants
pos(X) : Position of irreducible representation (irrep) X in character table of C
3h
Subtotal: <Number of nonvanishing force constants in subsection> / <number of nonzero irrep combinations in subsection> / <number of irrep combinations in subsection>
Total: <Number of nonvanishing force constants in force field> / <number of nonzero irrep combinations in force field> / <number of irrep combinations in force field>
Contributions to nonvanishing quadratic force field constants
Irrep combinations (i,i) with indices: pos(A') ≤ i ≤ pos(E'') |
..6. |
A'A'. | ..16. |
E'E'. | ..3. |
A''A''. | ..1. |
E''E''. | | |
| |
| |
| |
| |
| |
Subtotal: 26 / 4 / 4 |
Irrep combinations (i,j) with indices: pos(A') ≤ i ≤ j ≤ pos(E'') |
Subtotal: 0 / 0 / 6 |
Total: 26 / 4 / 10 |
Contributions to nonvanishing cubic force field constants
Irrep combinations (i,i,i) with indices: pos(A') ≤ i ≤ pos(E'') |
..10. |
A'A'A'. | ..40. |
E'E'E'. | | |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 50 / 2 / 4 |
Irrep combinations (i,i,j) (i,j,j) with indices: pos(A') ≤ i ≤ j ≤ pos(E'') |
..48. |
A'E'E'. | ..9. |
A'A''A''. | ..3. |
A'E''E''. | ..8. |
E'E''E''. | | |
| |
| |
| |
| |
| |
Subtotal: 68 / 4 / 12 |
Irrep combinations (i,j,k) with indices: pos(A') ≤ i ≤ j ≤ k ≤ pos(E'') |
..16. |
E'A''E''. | | |
| |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 16 / 1 / 4 |
Total: 134 / 7 / 20 |
Contributions to nonvanishing quartic force field constants
Irrep combinations (i,i,i,i) with indices: pos(A') ≤ i ≤ pos(E'') |
..15. |
A'A'A'A'. | ..100. |
E'E'E'E'. | ..5. |
A''A''A''A''. | ..1. |
E''E''E''E''. | | |
| |
| |
| |
| |
| |
Subtotal: 121 / 4 / 4 |
Irrep combinations (i,i,i,j) (i,j,j,j) with indices: pos(A') ≤ i ≤ j ≤ pos(E'') |
..120. |
A'E'E'E'. | ..4. |
A''E''E''E''. | | |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 124 / 2 / 12 |
Irrep combinations (i,i,j,j) with indices: pos(A') ≤ i ≤ j ≤ pos(E'') |
..96. |
A'A'E'E'. | ..18. |
A'A'A''A''. | ..6. |
A'A'E''E''. | ..48. |
E'E'A''A''. | ..36. |
E'E'E''E''. | ..3. |
A''A''E''E''. | | |
| |
| |
| |
Subtotal: 207 / 6 / 6 |
Irrep combinations (i,i,j,k) (i,j,j,k) (i,j,k,k) with indices: pos(A') ≤ i ≤ j ≤ k ≤ pos(E'') |
..40. |
E'E'A''E''. | ..24. |
A'E'E''E''. | | |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 64 / 2 / 12 |
Irrep combinations (i,j,k,l) with indices: pos(A') ≤ i ≤ j ≤ k ≤ l ≤ pos(E'') |
..48. |
A'E'A''E''. | | |
| |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 48 / 1 / 1 |
Total: 564 / 15 / 35 |
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Last update November, 13th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement