Ab initio studies of structural features not easily amenable to experiment: the molecular structures of some hydrogenfluoride clusters |
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| Authors: | PN Swepston S Colby HL Sellers Lothar Schäfer |
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| Institution: | Department of Chemistry, University of Arkansas, Fayetteville, Arkansas 72701, USA |
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| Abstract: | The completely relaxed ab initio structures of some forms of H2F2 and H3F3 reflect the cooperative nature of hydrogen bonding and can be used to estimate the order of magnitude of the variations in local geometry which are neglected when interactive potentials for HF in clusters or in the liquid state are evaluated with constrained geometries. |
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