Name
Abstract | ||
|---|---|---|
A numerical application of linear-molecule symmetry properties, described by the D-infinity h point group, is formulated in terms of lower-order symmetry groups D-nh with finite n. Character tables and irreducible representation transformation matrices are presented for D-nh groups with arbitrary n-values. These groups can subsequently be used in the construction of symmetry-adapted ro-vibrational basis functions for solving the Schrodinger equations of linear molecules. Their implementation into the symmetrisation procedure based on a set of "reduced" vibrational eigenvalue problems with simplified Hamiltonians is used as a practical example. It is shown how the solutions of these eigenvalue problems can also be extended to include the classification of basis-set functions using l, the eigenvalue (in units of h) of the vibrational angular momentum operator (L) over cap (z). This facilitates the symmetry adaptation of the basis set functions in terms of the irreducible representations of Dnh. (C2H2)-C-12 is used as an example of a linear molecule of D-infinity h point group symmetry to illustrate the symmetrisation procedure of the variational nuclear motion program Theoretical ROVibrational Energies (TROVE). |
Year | DOI | Venue |
|---|---|---|
2018 | 10.3390/sym10050137 | SYMMETRY-BASEL |
Keywords | Field | DocType |
ro-vibrational,linear molecule,point groups,molecular symmetry groups,acetylene | Molecular symmetry,Symmetry group,Mathematical analysis,Character table,Point group,Angular momentum operator,Irreducible representation,Basis function,Eigenvalues and eigenvectors,Mathematics | Journal |
Volume | Issue | ISSN |
10 | 5.0 | 2073-8994 |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Katy L. Chubb | 1 | 0 | 0.34 |
| Per Jensen | 2 | 0 | 0.68 |
| Sergei N. Yurchenko | 3 | 1 | 1.40 |