| Autor: |
Aleksander Herman |
| Rok vydání: |
1988 |
| Předmět: |
|
| Zdroj: |
Chemical Physics. 122:53-61 |
| ISSN: |
0301-0104 |
| DOI: |
10.1016/0301-0104(88)87259-8 |
| Popis: |
A modified semi-empirical σ-electron model based on an LCHAO (linear combination of hybridized atomic orbitals) MO formulation is presented and applied to permethylpolysilanes. This method differs from conventional Sandorfy C calculations in that the SCF and CI(1) are introduced. The parameters required for permethylpolysilanes are systematically derived from hexamethyldisilane and dimethylsililene as reference molecules. The parameters are tested by calculating several spectral properties of permethylpolysilanes and dimethylpolysililenes, in order to obtain a single set of parameters which is common to all permethylsilicon catenates. Comparison of the results with those obtained by the classic Sandorfy C calculations and experimental data indicates that an improvement over conventional calculations has been achieved. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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