Results for Point Group C28v
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A1 |
A2 |
B1 |
B2 |
E1 |
E2 |
E3 |
E4 |
E5 |
E6 |
E7 |
E8 |
E9 |
E10 |
E11 |
E12 |
E13 |
Total |
| Linear (IR) |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 / 0 |
| Quadratic (Raman) |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 / 0 |
| IR + Raman |
0 |
0 |
0 |
0 |
0 |
- - - - |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 / 0 |
Characters of force fields
(Symmetric powers of vibration representation)
| Force field |
E |
2C28 |
2C14 |
2(C28)3 |
2C7 |
2(C28)5 |
2(C14)3 |
2C4 |
2(C7)2 |
2(C28)9 |
2(C14)5 |
2(C28)11 |
2(C7)3 |
2(C28)13 |
C2 |
14σv |
14σd |
| linear |
0 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0 |
0 |
0 |
| quadratic |
0 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0 |
0 |
0 |
| cubic |
0 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0 |
0 |
0 |
| quartic |
0 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0 |
0 |
0 |
| quintic |
0 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0 |
0 |
0 |
| sextic |
0 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0 |
0 |
0 |
Decomposition to irreducible representations
Column with number of nonvanshing force constants highlighted
| Force field |
A1 |
A2 |
B1 |
B2 |
E1 |
E2 |
E3 |
E4 |
E5 |
E6 |
E7 |
E8 |
E9 |
E10 |
E11 |
E12 |
E13 |
| linear |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
| quadratic |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
| cubic |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
| quartic |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
| quintic |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
| sextic |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
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 C28v
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(A1) ≤ i ≤ pos(E13) |
|---|
| Subtotal: 0 / 0 / 17 |
| Irrep combinations (i,j) with indices: pos(A1) ≤ i ≤ j ≤ pos(E13) |
|---|
| Subtotal: 0 / 0 / 136 |
| Total: 0 / 0 / 153 |
Contributions to nonvanishing cubic force field constants
| Irrep combinations (i,i,i) with indices: pos(A1) ≤ i ≤ pos(E13) |
|---|
| Subtotal: 0 / 0 / 17 |
| Irrep combinations (i,i,j) (i,j,j) with indices: pos(A1) ≤ i ≤ j ≤ pos(E13) |
|---|
| Subtotal: 0 / 0 / 272 |
| Irrep combinations (i,j,k) with indices: pos(A1) ≤ i ≤ j ≤ k ≤ pos(E13) |
|---|
| Subtotal: 0 / 0 / 680 |
| Total: 0 / 0 / 969 |
Contributions to nonvanishing quartic force field constants
| Irrep combinations (i,i,i,i) with indices: pos(A1) ≤ i ≤ pos(E13) |
|---|
| Subtotal: 0 / 0 / 17 |
| Irrep combinations (i,i,i,j) (i,j,j,j) with indices: pos(A1) ≤ i ≤ j ≤ pos(E13) |
|---|
| Subtotal: 0 / 0 / 272 |
| Irrep combinations (i,i,j,j) with indices: pos(A1) ≤ i ≤ j ≤ pos(E13) |
|---|
| Subtotal: 0 / 0 / 136 |
| Irrep combinations (i,i,j,k) (i,j,j,k) (i,j,k,k) with indices: pos(A1) ≤ i ≤ j ≤ k ≤ pos(E13) |
|---|
| Subtotal: 0 / 0 / 2.040 |
| Irrep combinations (i,j,k,l) with indices: pos(A1) ≤ i ≤ j ≤ k ≤ l ≤ pos(E13) |
|---|
| Subtotal: 0 / 0 / 2.380 |
| Total: 0 / 0 / 4.845 |
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Last update November, 13th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement