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Triplet‐singlet splitting of the alkali metal clusters: Example of the Li 6 clusters
Author(s) -
Koutecký J.,
Boustani I.,
BonačićaKoutecký V.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560380210
Subject(s) - singlet state , alkali metal , chemistry , lithium (medication) , cluster (spacecraft) , singlet fission , ab initio , degenerate energy levels , triplet state , ab initio quantum chemistry methods , electronic structure , computational chemistry , planar , atomic physics , molecular physics , chemical physics , physics , molecule , excited state , quantum mechanics , medicine , organic chemistry , computer science , programming language , endocrinology , computer graphics (images)
The influence of the geometry on the specifics of the electronic structure of Li 6 clusters is studied in detail, since planar and three‐dimensional lithium hexamers are found to be of comparable stability. The ab initio CI investigation of the Li 6 isomers yields almost degenerate lowest singlet and triplet states for certain cluster geometries. Simple criteria for the energy gap between the lowest triplet and singlet state are derived, and their applicability is demonstrated.