Physics NotePublished
Definition of a Multicentral Bond Index
Mario Giambiagi; Myriam Segre de Giambiagi; K. C. Mundim
1989
Publication details
- Authors
- Mario Giambiagi; Myriam Segre de Giambiagi; K. C. Mundim
- Type
- Physics Note
- Status
- Published
- Publication date
- 1989
- Description
- The tensor character of the first-order density matrix leads to the definition of an MO multicentral bond index for closed-shell systems. It is here applied to three-center bonds. Satisfactory results are obtained for compounds involving "secondary" bonds, strong and normal hydrogen bonds; the index for the peptide bond is found to be similar to that of strong hydrogen bonds.
- Year
- 1989
- Number
- CBPF-NF-014/89
- Linked to a thesis
- No
- Linked to a grant
- No