On the calculation of oscillator strength for electronic transitions using ?effective core? methods
| العنوان: | On the calculation of oscillator strength for electronic transitions using ?effective core? methods |
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| المؤلفون: | Jenwei Yu, John David Baker, Michael C. Zerner |
| المصدر: | International Journal of Quantum Chemistry. 44:475-486 |
| بيانات النشر: | Wiley, 1992. |
| سنة النشر: | 1992 |
| مصطلحات موضوعية: | Formalism (philosophy of mathematics), Valence (chemistry), Atomic orbital, Chemistry, Oscillator strength, Atomic electron transition, Physical and Theoretical Chemistry, Configuration interaction, Atomic physics, Condensed Matter Physics, Orthogonalization, Atomic and Molecular Physics, and Optics |
| الوصف: | We examine the effect on calculated oscillator strengths for electronic transitions caused by reintroducing the nodes of valence orbitals in effective core methods through a simple Schmidt orthogonalization. This refinement is then tested within the Intermediate Neglect of Differential Overlap (INDO) model, a valence orbital only model, in both configuration interaction and Random-Phase Approximation (RPA) calculations. It is shown that the differences in oscillator strengths calculated using the dipole-length and dipole-velocity formulations are reduced somewhat for π * transitions and significantly for n π* transitions. The oscillator strengths calculated from the dipole-length formalism by the RPA model are in best accord with experiment. © 1992 John Wiley & Sons, Inc. |
| تدمد: | 1097-461X 0020-7608 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::6ac215e0c170036425231bc149fc7573 https://doi.org/10.1002/qua.560440843 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi...........6ac215e0c170036425231bc149fc7573 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 1097461X 00207608 |
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