An improved two-parameter omega technique (itpot) for molecular orbital calculatlons
Bond lengths are calculated for tweive aromatic hydrocarbons by way of the ITPOT and a modified Coulson's equatlon. Comparlsons are made with respect to other theoretlcal results as well as with avallable experimental data. The predlctive capabiilties of the ITPOT and the modified Coulson'...
- Autores:
-
Barbiric, Dora J.
Castro, Eduardo A.
Fernández, Francisco M.
- Tipo de recurso:
- Article of journal
- Fecha de publicación:
- 1983
- Institución:
- Universidad Nacional de Colombia
- Repositorio:
- Universidad Nacional de Colombia
- Idioma:
- spa
- OAI Identifier:
- oai:repositorio.unal.edu.co:unal/24842
- Acceso en línea:
- https://repositorio.unal.edu.co/handle/unal/24842
http://bdigital.unal.edu.co/15879/
- Palabra clave:
- Longitudes
Hidrocarburos aromáticos
Técnica omega biparamétrica
Ecuación de Coulson
- Rights
- openAccess
- License
- Atribución-NoComercial 4.0 Internacional
| Summary: | Bond lengths are calculated for tweive aromatic hydrocarbons by way of the ITPOT and a modified Coulson's equatlon. Comparlsons are made with respect to other theoretlcal results as well as with avallable experimental data. The predlctive capabiilties of the ITPOT and the modified Coulson's equatlon are pointed out. |
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