Definition of a multicenter bond index |
| |
Authors: | Mario Giambiagi Myriam S. de Giambiagi Kleber C. Mundim |
| |
Affiliation: | (1) Centro Brasileiro de Pesquisas Físicas, Rua Xavier Sigaud 150, 22290 Rio de Janeiro, RJ, Brasil |
| |
Abstract: | The tensor character of the first-order density matrix leads to the definition of an MO multicenter 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.On leave of absence from Inst. de Física, UFBA, 40000 Salvador, BA, Brasil. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|