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Ab initio SCF and CEPA investigations of stable lithium clusters

✍ Scribed by Hans-Ottmar Beckmann; Jaroslav Koutecký; Peter Botschwina; Wilfried Meyer

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
637 KB
Volume
67
Category
Article
ISSN
0009-2614

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✦ Synopsis

V.uious approaches of two Liz molecules are investigated in a search tor st.tbIe Liq ciusrer configurations and favourabk pathxtrs formin: them. The Ioriest energy minimum is found for .I si&ct state in .t rhombic structure with its short d&onJl cloe to the equdzbrium inrernuckn dbtoncc of free Liz. The stability of this arrangement is traced to the bindmg potenti. of the p-x funcrions of its ccntra1 Liz substructure_ This sugyzsts J fl&t squ~rc bipyramidal configyxarion for Lig ahi& is indeed found w rcprescnt .I IocaI minimum-Binding cnergcs for lLiz -Liq .md Liz + Liq -Lig arc caIcul.ttcd as 15 kcaI/moIe and 14 kd/moIe, respcctwelg. Formation of both clusttrs IS possible ~ithout surpxsing energy barriers. ilarmonic %ibrationJI frequcncie\ xe gnen for LL and ionizxtion potentmls are cakulated for Lie and Lis.

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