Electronic properties of the electride-type molecule Li(9-crown-3)2. Comparison of Hartree-Fock and local density approximations: Implications for crystalline crown ether electrides

R. Rencsok, K. A. Jackson, T. A. Kaplan, J. F. Harrison, M. R. Pederson

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

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 (HF) and local density approximation (LDA). Both approximations suggest that the ground state of the neutral is Rydberg-like with a spatially extended HOMO charge density with the LDA density considerably more compact than the HF. We analyze this difference in terms of the potential energy seen by the HOMO electrons in the two approximations.

Original languageEnglish
Pages (from-to)207-212
Number of pages6
JournalChemical Physics Letters
Volume262
Issue number3-4
DOIs
StatePublished - Nov 15 1996
Externally publishedYes

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