Results for Point Group C2h
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
Ag |
Bg |
Au |
Bu |
Total |
| Linear (IR) |
0 |
0 |
0 |
0 |
0 / 0 |
| Quadratic (Raman) |
0 |
0 |
0 |
0 |
0 / 0 |
| IR + Raman |
- - - - |
- - - - |
- - - - |
- - - - |
0* / 0 |
* Parity Mutual Exclusion Principle
Characters of force fields
(Symmetric powers of vibration representation)
| Force field |
E |
C2 |
i |
σh |
| linear |
0 |
0 |
0 |
0 |
| quadratic |
0 |
0 |
0 |
0 |
| cubic |
0 |
0 |
0 |
0 |
| quartic |
0 |
0 |
0 |
0 |
| quintic |
0 |
0 |
0 |
0 |
| sextic |
0 |
0 |
0 |
0 |
Decomposition to irreducible representations
Column with number of nonvanshing force constants highlighted
| Force field |
Ag |
Bg |
Au |
Bu |
| linear |
0 |
0 |
0 |
0 |
| quadratic |
0 |
0 |
0 |
0 |
| cubic |
0 |
0 |
0 |
0 |
| quartic |
0 |
0 |
0 |
0 |
| quintic |
0 |
0 |
0 |
0 |
| sextic |
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 C2h
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(Ag) ≤ i ≤ pos(Bu) |
|---|
| Subtotal: 0 / 0 / 4 |
| Irrep combinations (i,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Bu) |
|---|
| Subtotal: 0 / 0 / 6 |
| Total: 0 / 0 / 10 |
Contributions to nonvanishing cubic force field constants
| Irrep combinations (i,i,i) with indices: pos(Ag) ≤ i ≤ pos(Bu) |
|---|
| Subtotal: 0 / 0 / 4 |
| Irrep combinations (i,i,j) (i,j,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Bu) |
|---|
| Subtotal: 0 / 0 / 12 |
| Irrep combinations (i,j,k) with indices: pos(Ag) ≤ i ≤ j ≤ k ≤ pos(Bu) |
|---|
| Subtotal: 0 / 0 / 4 |
| Total: 0 / 0 / 20 |
Contributions to nonvanishing quartic force field constants
| Irrep combinations (i,i,i,i) with indices: pos(Ag) ≤ i ≤ pos(Bu) |
|---|
| Subtotal: 0 / 0 / 4 |
| Irrep combinations (i,i,i,j) (i,j,j,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Bu) |
|---|
| Subtotal: 0 / 0 / 12 |
| Irrep combinations (i,i,j,j) with indices: pos(Ag) ≤ i ≤ j ≤ pos(Bu) |
|---|
| Subtotal: 0 / 0 / 6 |
| Irrep combinations (i,i,j,k) (i,j,j,k) (i,j,k,k) with indices: pos(Ag) ≤ i ≤ j ≤ k ≤ pos(Bu) |
|---|
| Subtotal: 0 / 0 / 12 |
| Irrep combinations (i,j,k,l) with indices: pos(Ag) ≤ i ≤ j ≤ k ≤ l ≤ pos(Bu) |
|---|
| Subtotal: 0 / 0 / 1 |
| Total: 0 / 0 / 35 |
Calculate contributions to
Last update November, 13th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement