Direct analysis of diatomic rotation-vibration spectra based on Simons-Parr-Finlan potential
| Autor: | Mitsuru Akiyama, Kuniaki Nakagawa |
|---|---|
| Rok vydání: | 1990 |
| Předmět: |
Chemistry
Numerical analysis General Physics and Astronomy Interatomic potential Eigenfunction Diatomic molecule Computational chemistry Quantum mechanics Physics::Chemical Physics Physical and Theoretical Chemistry Rotation (mathematics) Basis set Eigenvalues and eigenvectors Energy (signal processing) |
| Zdroj: | Chemical Physics Letters. 168:96-100 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/0009-2614(90)85109-p |
| Popis: | A direct numerical method is proposed to obtain the rotation-vibration eigenvalues and eigenfunctions of a diatomic molecule. The energy matrices for the Simons-Parr-Finlan potential have been formed and diagonalized with a basis set of the eigenfunctions of the Kratzer-Fues potential. Test fits are performed for the rotation-vibration transitions in the 1-0 and 2-1 bands of 12C16O and the ν⩽2 levels of Ar2. The results are compared with those obtained using the Dunham potential, and the advantages of the SPF potential are discussed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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