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Fukui Functions from the Relaxed Kohn−Sham Orbitals

✍ Scribed by Michalak, A.; De Proft, F.; Geerlings, P.; Nalewajski, R. F.


Book ID
121491594
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
234 KB
Volume
103
Category
Article
ISSN
1089-5639

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Two-electron valence indices from the Ko
✍ Roman F. Nalewajski; Janusz Mrozek; Artur Michalak 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 231 KB

The recent Hartree᎐Fock HF difference approach to the chemical valence indices ionic . and covalent , formulated in the framework of the pair-density matrix, is implemented Ž . Ž . within the Kohn᎐Sham KS density functional theory DFT . The valence numbers are quadratic in terms of displacements of