Characters of representations for molecular motions
Motion |
E |
C3 |
(C3)2 |
σh |
S3 |
(S3)5 |
Cartesian 3N |
87 |
0 |
0 |
9 |
0 |
0 |
Translation (x,y,z) |
3 |
0 |
0 |
1 |
-2 |
-2 |
Rotation (Rx,Ry,Rz) |
3 |
0 |
0 |
-1 |
2 |
2 |
Vibration |
81 |
0 |
0 |
9 |
0 |
0 |
Decomposition to irreducible representations
Motion |
A' |
E'*
|
A'' |
E''*
|
Total |
Cartesian 3N |
16 |
16 |
13 |
13 |
58 |
Translation (x,y,z) |
0 |
1 |
1 |
0 |
2 |
Rotation (Rx,Ry,Rz) |
1 |
0 |
0 |
1 |
2 |
Vibration |
15 |
15 |
12 |
12 |
54 |
Molecular parameter
Number of Atoms (N) |
29
|
Number of internal coordinates |
81
|
Number of independant internal coordinates |
15
|
Number of vibrational modes |
54
|
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A' |
E'*
|
A'' |
E''*
|
Total |
Linear (IR) |
15 |
15 |
12 |
12 |
27 / 27 |
Quadratic (Raman) |
15 |
15 |
12 |
12 |
42 / 12 |
IR + Raman |
- - - - |
15 |
- - - - |
- - - - |
15 / 0 |
Characters of force fields
(Symmetric powers of vibration representation)
Force field |
E |
C3 |
(C3)2 |
σh |
S3 |
(S3)5 |
linear |
81 |
0 |
0 |
9 |
0 |
0 |
quadratic |
3.321 |
0 |
0 |
81 |
0 |
0 |
cubic |
91.881 |
27 |
27 |
489 |
3 |
3 |
quartic |
1.929.501 |
0 |
0 |
2.781 |
0 |
0 |
quintic |
32.801.517 |
0 |
0 |
13.221 |
0 |
0 |
sextic |
470.155.077 |
378 |
378 |
59.229 |
18 |
18 |
Decomposition to irreducible representations
Column with number of nonvanshing force constants highlighted
Force field |
A' |
E'*
|
A'' |
E''*
|
linear |
15 |
15 |
12 |
12 |
quadratic |
567 |
567 |
540 |
540 |
cubic |
15.405 |
15.390 |
15.240 |
15.228 |
quartic |
322.047 |
322.047 |
321.120 |
321.120 |
quintic |
5.469.123 |
5.469.123 |
5.464.716 |
5.464.716 |
sextic |
78.369.183 |
78.368.985 |
78.349.428 |
78.349.248 |
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'') |
..120. |
A'A'. | ..225. |
E'E'. | ..78. |
A''A''. | ..144. |
E''E''. | | |
| |
| |
| |
| |
| |
Subtotal: 567 / 4 / 4 |
Irrep combinations (i,j) with indices: pos(A') ≤ i ≤ j ≤ pos(E'') |
Subtotal: 0 / 0 / 6 |
Total: 567 / 4 / 10 |
Contributions to nonvanishing cubic force field constants
Irrep combinations (i,i,i) with indices: pos(A') ≤ i ≤ pos(E'') |
..680. |
A'A'A'. | ..1.360. |
E'E'E'. | | |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 2.040 / 2 / 4 |
Irrep combinations (i,i,j) (i,j,j) with indices: pos(A') ≤ i ≤ j ≤ pos(E'') |
..3.375. |
A'E'E'. | ..1.170. |
A'A''A''. | ..2.160. |
A'E''E''. | ..2.340. |
E'E''E''. | | |
| |
| |
| |
| |
| |
Subtotal: 9.045 / 4 / 12 |
Irrep combinations (i,j,k) with indices: pos(A') ≤ i ≤ j ≤ k ≤ pos(E'') |
..4.320. |
E'A''E''. | | |
| |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 4.320 / 1 / 4 |
Total: 15.405 / 7 / 20 |
Contributions to nonvanishing quartic force field constants
Irrep combinations (i,i,i,i) with indices: pos(A') ≤ i ≤ pos(E'') |
..3.060. |
A'A'A'A'. | ..14.400. |
E'E'E'E'. | ..1.365. |
A''A''A''A''. | ..6.084. |
E''E''E''E''. | | |
| |
| |
| |
| |
| |
Subtotal: 24.909 / 4 / 4 |
Irrep combinations (i,i,i,j) (i,j,j,j) with indices: pos(A') ≤ i ≤ j ≤ pos(E'') |
..20.400. |
A'E'E'E'. | ..8.736. |
A''E''E''E''. | | |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 29.136 / 2 / 12 |
Irrep combinations (i,i,j,j) with indices: pos(A') ≤ i ≤ j ≤ pos(E'') |
..27.000. |
A'A'E'E'. | ..9.360. |
A'A'A''A''. | ..17.280. |
A'A'E''E''. | ..17.550. |
E'E'A''A''. | ..51.120. |
E'E'E''E''. | ..11.232. |
A''A''E''E''. | | |
| |
| |
| |
Subtotal: 133.542 / 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'') |
..34.560. |
E'E'A''E''. | ..35.100. |
A'E'E''E''. | | |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 69.660 / 2 / 12 |
Irrep combinations (i,j,k,l) with indices: pos(A') ≤ i ≤ j ≤ k ≤ l ≤ pos(E'') |
..64.800. |
A'E'A''E''. | | |
| |
| |
| |
| |
| |
| |
| |
| |
Subtotal: 64.800 / 1 / 1 |
Total: 322.047 / 15 / 35 |
Calculate contributions to
Last update November, 13th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement