Characters of representations for molecular motions
| Motion |
E |
C11 |
(C11)2 |
(C11)3 |
(C11)4 |
(C11)5 |
(C11)6 |
(C11)7 |
(C11)8 |
(C11)9 |
(C11)10 |
| Cartesian 3N |
0 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
| Translation (x,y,z) |
3 |
2.683 |
1.831 |
0.715 |
-0.310 |
-0.919 |
-0.919 |
-0.310 |
0.715 |
1.831 |
2.683 |
| Rotation (Rx,Ry,Rz) |
3 |
2.683 |
1.831 |
0.715 |
-0.310 |
-0.919 |
-0.919 |
-0.310 |
0.715 |
1.831 |
2.683 |
| Vibration |
-6 |
-5.365 |
-3.662 |
-1.431 |
0.619 |
1.838 |
1.838 |
0.619 |
-1.431 |
-3.662 |
-5.365 |
Decomposition to irreducible representations
| Motion |
A |
E1*
|
E2*
|
E3*
|
E4*
|
E5*
|
Total |
| Cartesian 3N |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
| Translation (x,y,z) |
1 |
1 |
0 |
0 |
0 |
0 |
2 |
| Rotation (Rx,Ry,Rz) |
1 |
1 |
0 |
0 |
0 |
0 |
2 |
| Vibration |
-2 |
-2 |
0 |
0 |
0 |
0 |
-4 |
Molecular parameter
| Number of Atoms (N) |
0
|
| Number of internal coordinates |
-6
|
| Number of independant internal coordinates |
-2
|
| Number of vibrational modes |
-4
|
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A |
E1*
|
E2*
|
E3*
|
E4*
|
E5*
|
Total |
| Linear (IR) |
-2 |
-2 |
0 |
0 |
0 |
0 |
-4 / 0 |
| Quadratic (Raman) |
-2 |
-2 |
0 |
0 |
0 |
0 |
-4 / 0 |
| IR + Raman |
-2 |
-2 |
- - - - |
0 |
0 |
0 |
-4 / 0 |
Characters of force fields
(Symmetric powers of vibration representation)
| Force field |
E |
C11 |
(C11)2 |
(C11)3 |
(C11)4 |
(C11)5 |
(C11)6 |
(C11)7 |
(C11)8 |
(C11)9 |
(C11)10 |
| linear |
-6 |
-5.365 |
-3.662 |
-1.431 |
0.619 |
1.838 |
1.838 |
0.619 |
-1.431 |
-3.662 |
-5.365 |
| quadratic |
15 |
12.561 |
7.014 |
1.942 |
-0.524 |
-0.993 |
-0.993 |
-0.524 |
1.942 |
7.014 |
12.561 |
| cubic |
-20 |
-16.392 |
-8.704 |
-3.024 |
-2.192 |
-3.689 |
-3.689 |
-2.192 |
-3.024 |
-8.704 |
-16.392 |
| quartic |
15 |
12.561 |
7.014 |
1.942 |
-0.524 |
-0.993 |
-0.993 |
-0.524 |
1.942 |
7.014 |
12.561 |
| quintic |
-6 |
-5.365 |
-3.662 |
-1.431 |
0.619 |
1.838 |
1.838 |
0.619 |
-1.431 |
-3.662 |
-5.365 |
| sextic |
1 |
1.000 |
1.000 |
1.000 |
1.000 |
1.000 |
1.000 |
1.000 |
1.000 |
1.000 |
1.000 |
Decomposition to irreducible representations
Column with number of nonvanshing force constants highlighted
| Force field |
A |
E1*
|
E2*
|
E3*
|
E4*
|
E5*
|
| linear |
-2 |
-2 |
0 |
0 |
0 |
0 |
| quadratic |
5 |
4 |
1 |
0 |
0 |
0 |
| cubic |
-8 |
-4 |
-2 |
0 |
0 |
0 |
| quartic |
5 |
4 |
1 |
0 |
0 |
0 |
| quintic |
-2 |
-2 |
0 |
0 |
0 |
0 |
| sextic |
1 |
0 |
0 |
0 |
0 |
0 |
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
11
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(E5) |
|---|
| ..1. |
AA. | ..4. |
E1E1. | | |
| |
| |
| |
| |
| |
| |
| |
| Subtotal: 5 / 2 / 6 |
| Irrep combinations (i,j) with indices: pos(A) ≤ i ≤ j ≤ pos(E5) |
|---|
| Subtotal: 0 / 0 / 15 |
| Total: 5 / 2 / 21 |
Contributions to nonvanishing cubic force field constants
| Irrep combinations (i,i,i) with indices: pos(A) ≤ i ≤ pos(E5) |
|---|
| Subtotal: 0 / 0 / 6 |
| Irrep combinations (i,i,j) (i,j,j) with indices: pos(A) ≤ i ≤ j ≤ pos(E5) |
|---|
| Subtotal: -8 / 0 / 30 |
| Irrep combinations (i,j,k) with indices: pos(A) ≤ i ≤ j ≤ k ≤ pos(E5) |
|---|
| Subtotal: 0 / 0 / 20 |
| Total: -8 / 0 / 56 |
Contributions to nonvanishing quartic force field constants
| Irrep combinations (i,i,i,i) with indices: pos(A) ≤ i ≤ pos(E5) |
|---|
| ..1. |
E1E1E1E1. | | |
| |
| |
| |
| |
| |
| |
| |
| |
| Subtotal: 1 / 1 / 6 |
| Irrep combinations (i,i,i,j) (i,j,j,j) with indices: pos(A) ≤ i ≤ j ≤ pos(E5) |
|---|
| Subtotal: 0 / 0 / 30 |
| Irrep combinations (i,i,j,j) with indices: pos(A) ≤ i ≤ j ≤ pos(E5) |
|---|
| ..4. |
AAE1E1. | | |
| |
| |
| |
| |
| |
| |
| |
| |
| Subtotal: 4 / 1 / 15 |
| Irrep combinations (i,i,j,k) (i,j,j,k) (i,j,k,k) with indices: pos(A) ≤ i ≤ j ≤ k ≤ pos(E5) |
|---|
| Subtotal: 0 / 0 / 60 |
| Irrep combinations (i,j,k,l) with indices: pos(A) ≤ i ≤ j ≤ k ≤ l ≤ pos(E5) |
|---|
| Subtotal: 0 / 0 / 15 |
| Total: 5 / 2 / 126 |
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Last update November, 13th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement