Nota de FísicaPublicado
Bond Index: Relation to Second-Order Density Matrix and Charge Fluctuations
Myriam Segre de Giambiagi; Mario Giambiagi; F. E. Jorge
1985
Dados da publicação
- Autores
- Myriam Segre de Giambiagi; Mario Giambiagi; F. E. Jorge
- Tipo
- Nota de Física
- Status
- Publicado
- Data de publicação
- 1985
- Descrição
- It is shown that, in the same way as the atomic charge is an invariant built from the first order density matrix, the closed shell generalized bond index is an invariant associated with the second order reduced density matrix. The active charge of an atom (sum of bond indices) is shown to be the sum of all density-density correlation functions between it and the other atoms in the molecule; similarly, the self charge is the fluctuation of its total charge.
- Ano
- 1985
- Número
- CBPF-NF-018/85
- Vínculo com tese
- Não
- Vínculo com bolsa
- Não