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Krueger some years ago proposed a cluster LiBeBCNOF, now called periodane.His ground-state isomer proposal has recently been refined by Bera et al. usingDFT. Here, we take the approach of molecules in such a cluster as startingpoint. We first study therefore the triangular molecule LiOB by coupled clustertheory (CCSD) and thereby specify accurately its equilibrium geometry in freespace. The second fragment we consider is FBeCN, but treated now by restrictedHartree-Fock (RHF) theory. This four-center species is found to be linear, andthe bond lengths are obtained from both RHF and CCSD calculations. Finally, webring these two entities together and find that while LiOB remains largelyintact, FBeCN becomes bent by the interaction with LiOB. Hartree-Fock and CCSDtheories then predict precisely the same lowest isomer found by Bera et al.solely on the basis of DFT.

Molecules in clusters: the case of planar LiBeBCNOF built from a triangular form LiOB and a linear four-center species FBeCN