Perturbation method for solving the inverse vibrational problem in dependent coordinates
| Autor: | N. F. Kovalenko, V. P. Yakubenko, V. P. Morozov |
|---|---|
| Rok vydání: | 1987 |
| Předmět: |
Physics
Mathematical analysis Born–Oppenheimer approximation General Physics and Astronomy Inverse Matrix (mathematics) symbols.namesake chemistry.chemical_compound chemistry Germane Quantum mechanics Inverse scattering problem symbols Tetrahedron Physics::Chemical Physics Linear combination Eigenvalues and eigenvectors |
| Zdroj: | Soviet Physics Journal. 30:664-667 |
| ISSN: | 1573-9228 0038-5697 |
| DOI: | 10.1007/bf00895939 |
| Popis: | Solution of the inverse vibrational problem (IVP) when the dependent coordinates are excluded leads to a linear combination of the molecular force constants, of very limited usefulness for a series of related compounds. In this work we consider the question of separating these combinations during the solution of the IVP in a system of dependent coordinates. Such a solution is obtained by introducing a perturbation into the matrix of kinematic coefficients with the help of a certain self-consistent matrix. We obtain intrinsic force constants for tetrahedral hydrides (methane, silane, and germane) which reproduce experimental frequency spectra well. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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