About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment
The original CNDO/2 method is adapted to the open shell case in order to calculate the first singlettriplet electronic transition. The molecular wave functions are optimized, minimizing the fundamental and excited state energies. Some linear hydrocarbons and monocyclic azines are calculated. The res...
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| Autores principales: | , , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_09320784_v28_n2_p280_Finkelstein |
| Aporte de: |
| Sumario: | The original CNDO/2 method is adapted to the open shell case in order to calculate the first singlettriplet electronic transition. The molecular wave functions are optimized, minimizing the fundamental and excited state energies. Some linear hydrocarbons and monocyclic azines are calculated. The results are improved compared with those obtained by means of the virtual orbital approximation. The modifications in the energy levels are discussed. © 1973, Walter de Gruyter. All rights reserved. |
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