Journal
MOLECULAR PHYSICS
Volume 104, Issue 4, Pages 503-513Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970500424321
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The potential energy surface for trimers of hydrogen fluoride is examined for multiple arrangements of the three-molecule cluster. Several established approaches to model the potential energy are examined, including a strictly pairwise additive potential, an established polarizable potential model, another, strictly three-body polarizable model, and a three-body potential recently fitted to accurate ab initio calculations. These potential surfaces are compared to MP2/6-311++G** and SCF/6-311++G** ab initio calculations performed here for each configuration. In each case the overall trimer potential is examined, as well as the three-body contribution to it (obtained by subtracting the sum of the interactions taken pairwise). The effective pair potential has some correspondence to the ab initio calculations, although it generally displays a shallower minimum energy. The established polarizable model has a more repulsive core that compensates for a deeper attractive well that it has adopted to better describe phase-coexistence data. In contrast, the new three-body polarizable model shows better correspondence with the ab initio potential-energy surface.
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