TITLE

Electronic structure of Li(9-crown-3)2: A molecule with a Rydberg-type ground state

AUTHOR(S)
Rencsok, R.; Kaplan, T. A.; Harrison, J. F.
PUB. DATE
June 1993
SOURCE
Journal of Chemical Physics;6/15/1993, Vol. 98 Issue 12, p9758
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We report unrestricted Hartree–Fock (UHF) results for the molecule Li(9C3)2, obtained with several basis sets, including diffuse functions, up to 6-31G++**. These results show that (1) the spatial distribution of the highest occupied molecular orbital (HOMO), or valence, electron is predominantly ‘‘outside’’ the Li(9C3)2 complex. That is, the complex is rather accurately described by the formula Li+(9C3)2e-; (2) the spin density at the Li nucleus drops by about three-orders of magnitude, as compared to the free lithium atom; (3) the character of the ground state, and the first few excited states, is predominantly Rydberg-type, centered on the lithium, with the valence electron ‘‘loosely’’ bound to the complex. We argue that this complex is thermodynamically stable, and show graphically what happens to the spin density as the 9-crown-3 (9C3) molecules complex the neutral lithium atom. As far as we are aware, this is the first example of a neutral molecule with a Rydberg-type ground-state. We also discuss the relation of our results to the properties of the crystalline electrides.
ACCESSION #
7641162

 

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