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Analytical Hartree-Fock electron densities for singly charged cations and anions

✍ Scribed by Toshikatsu Koga; Hisashi Matsuyama


Publisher
Springer
Year
1997
Tongue
English
Weight
508 KB
Volume
98
Category
Article
ISSN
1432-2234

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Electronic properties of the eletride-ty
✍ R. Rencsok; K.A. Jackson; T.A. Kaplan; J.F. Harrison; M.R. Pederson πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 411 KB

We consider the title molecule and its positive ion and calculate the HOMO charge density for the neutral molecule and the potentials for the positive ion, using the Hartree-Fock (I-IF) and local density approximation (LDA). Both approximations suggest that the ground state of the neutral is Rydberg