| Autor: |
Aleksander Herman, Sławomir Błoński, Stanisław Konieczny |
| Rok vydání: |
1989 |
| Předmět: |
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| Zdroj: |
Spectrochimica Acta Part A: Molecular Spectroscopy. 45:753-758 |
| ISSN: |
0584-8539 |
| DOI: |
10.1016/0584-8539(89)80263-6 |
| Popis: |
A semi-empirical molecular orbital (MO) method is outlined, designed for correlation and prediction of spectra and other properties of phenyl-substituted polysilanes. Within the ZDO approximation, the mobile (π andσSiSi) electrons are treated explicitly considering the σSiC and σCC electrons as a static potential. The electronic repulsion integrals are evaluated using a modified Mataga—Nishimoto formula. A preliminary application of the all-mobile electron self-consistent field PPP—Sandorfy C SCF CI(1) MO method is made for phenyl-, di- and trisilanes. The predicted σ → π* and π → π* transition energies and intensifies are in good agreement with experimental data. The present method, although requiring further possible refinements, bridges the gap between the simplicity of the PPP method and the required overall interpretation of the electronic properties. The calculated results are discussed in comparison with experimental data and mechanistic elucidations of photolysis of phenyl-substituted polysilanes. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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