Nota de FísicaPublicado
A Semi-Empirical Alternative Approach to Explain Molecular Conformations
K. C. Mundim; Maria Suely Pedrosa Mundim
1993
Dados da publicação
- Autores
- K. C. Mundim; Maria Suely Pedrosa Mundim
- Tipo
- Nota de Física
- Status
- Publicado
- Data de publicação
- 1993
- Descrição
- The semi-empirical energy partitioning has been reexamined, and developed further in order to introduce an alternative approach to study molecular conformations. This method is based in the definition of bond energy between atomic groups which is introduced in this paper from semi-empirical calculations. Different molecular systems (series <math>H_{2}X_{2}\,\!</math>, <math>X_{2}H_{4}\,\!</math>, <math>CH_{3} -R\,\!</math>, <math>NH_{3}\,\!</math>, <math>C_{2}H_{4}\,\!</math>, <math>CH_{2}NH\,\!</math>) are calculated to explain molecular conformations, barriers to rotation about double bond and inversion barriers. The obtained results, without geometry optimization, are in good agreement with experimental data and ab-initio method.
- Ano
- 1993
- Número
- CBPF-NF-052/93
- Vínculo com tese
- Não
- Vínculo com bolsa
- Não