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Electron density, Kohn–Sham frontier orbitals, and Fukui functions

✍ Scribed by Yang, Weitao; Parr, Robert G.; Pucci, R.


Book ID
120453605
Publisher
American Institute of Physics
Year
1984
Tongue
English
Weight
394 KB
Volume
81
Category
Article
ISSN
0021-9606

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Two-electron valence indices from the Ko
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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