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Comment on“direct consequences of the bond index statistical interpretation”

✍ Scribed by Francisco Elias Jorge; Antoniô Brasil Batista

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
183 KB
Volume
138
Category
Article
ISSN
0009-2614

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✦ Synopsis

It is shown that half the valence of an atom, in MO theory, is equal to the fluctuation of its atomic charge, and that the softness of an atom in a molecule is linearly related to the valence. In consequence the hardness of the atoms in the first row of the periodic table increases symmetrically from carbon to lithium and to fluorine.

📜 SIMILAR VOLUMES

Reply to “comment on direct consequences
Reply to “comment on direct consequences of the bond index statistical interpretation”
✍ Myriam S. de Giambiagi; Mario Giambiagi; Paulo Pitanga 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 164 KB

In this reply to the Comment by Jorge and Batista (Chem. Phys. Letters I38 (1987) 115) we show that the softness of an atom in a molecule is actually proportional to the atom's MO self-charge, as stated before.

Direct consequences of the bond index st
Direct consequences of the bond index statistical interpretation
✍ Paulo Pitanga; Mario Giambiagi; Myriam S. De Giambiagi 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 193 KB

The statistical interpretation of bond index, valence and charge fluctuation is connected with the hardness-softness concept developed by Pearson, Parr and co-workers. It is shown that the MO selfcharge of an atom is its softness in the molecule. For all pairs (A, B) of atoms in a molecule, a recipr