Abstract
Highly stable trimeric clusters of general formula LiF∕HF⋯LiF⋯XF (X = F, Cl, Br) are predicted computationally. These clusters involve a LiF⋯XF dyad, with both the positively charged Li and negatively charged F atom of LiF non-covalently bonded to the X atom of XF. A third molecule (LiF or HF) is complexed to this dyad via ionic-type F⋯Li and Li(H)⋯F interactions to form a substantially stronger cluster.
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