Physics NotePublished
Molecular Invariants: Atomic Group Valence
K. C. Mundim; Mario Giambiagi; Myriam Segre de Giambiagi
1988
Publication details
- Authors
- K. C. Mundim; Mario Giambiagi; Myriam Segre de Giambiagi
- Type
- Physics Note
- Status
- Published
- Publication date
- 1988
- Description
- Molecular invariants may be deduced in a very compact way through Grassmann algebra. In this work, a generalized valence is defined for an atomic group; it reduces to the known expressions for the case of an atom in a molecule. It is the sum of the correlations between the fluctuations of the atomic charges <math>q_c \,\! </math> and <math>q_D \,\!</math> (C belongs to the group and D does not) around their average values. Numerical results agree with chemical expectation.
- Year
- 1988
- Number
- CBPF-NF-015/88
- Linked to a thesis
- No
- Linked to a grant
- No