Polarization, Isopotential Maps and Tunneling in Guanine, Cytosine, and Tautomeric Forms
We have used the CNDO/2-CI method to calculate the isopotential maps for the fundamental state and the direction of the polarizations corresponding to several singlet transitions in the molecules of guanine, cytosine and tautomeric forms. We have also calculated the times for proton tunneling and e...
Guardado en:
| Autores principales: | , |
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| Formato: | Articulo Comunicacion |
| Lenguaje: | Inglés |
| Publicado: |
1977
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/120102 |
| Aporte de: |
| Sumario: | We have used the CNDO/2-CI method to calculate the isopotential maps for the fundamental state and the direction of the polarizations corresponding to several singlet transitions in the molecules of guanine, cytosine and tautomeric forms.
We have also calculated the times for proton tunneling and equilibrium constants between both conformers corresponding to the fundamental and some excited states.
The results have been compared with the available experimental data. |
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