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Instability of stable negative ions in the xα method. A reply to a comment

✍ Scribed by Karlheinz Schwarz

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
168 KB
Volume
75
Category
Article
ISSN
0009-2614

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✦ Synopsis

The argument has been put forward that negatne ions are correctly c&ulatcd to bc stable, If, m the local denslty func-bona1 formabsm, B correctlon for the self-mteraction term 1s made. Thts correction, altbough it works for atoms or taghtlybound electrons, cannot be directly extended to systems asth delocahzed e!ectrons, for which the mstabrbty probiem remains

📜 SIMILAR VOLUMES

Instability of stable negative ions in t
Instability of stable negative ions in the Xα method or other local density functional schemes
✍ Karlheinz Schwarz 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 268 KB

Stable negative ions such as O-and F-are calculated to be unstable if exchange-correlation potentials of the Xp type are used, whereas the Hartree-Fock method correctly predicts their stability. The reason for this difference in stability is the difference in the one-electron energies between the tw