Abstract
AbstractBound polyatomic molecules without any spin‐paired valence electrons are exemplified by lithium clusters in high‐spin states. Three unpaired valence electrons are able to bind the (4A1) quartet states of Li3 and of Li4+ in trigonal (D3h) geometries. The tetrahedral Li4 and Li5+ (5A1) quintet state structures illustrate bound molecules with four unpaired valence electrons. Five, six, and seven spin‐uncoupled valence electrons bind the square pyramidal Li5 (6B1) structure, the Li6 (7A2u) distorted octahedral structure, and the Li6−(8A1g) octahedral (Oh) octuplet, respectively. However, these high‐multiplicity structures are only local minima; forms with lower spin states are more favorable energetically. Other high symmetry, high multiplicity clusters, e.g., triangular Be3+ (6A1′), also have positive atomization energies. The results demonstrate that chemical bonding in multiatom species does not require spin‐coupling.
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