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Three-body interactions in solid parahydrogen
Chemical Physics Letters (2008)
  • Robert Hinde, University of Tennessee

We use coupled-cluster ab initio methods to evaluate the non-pairwise-additive interactions in clusters of three parahydrogen (pH2) molecules. For acute triangular (pH2)3 geometries that play a prominent role in solid pH2, these interactions lower substantially the trimer’s total interaction energy. Our findings suggest that a widely-used effective pair potential for solid pH2 derives its accuracy from a fortuitous cancellation of errors at small intermolecular distances.

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Robert Hinde. "Three-body interactions in solid parahydrogen" Chemical Physics Letters Vol. 460 (2008)
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