화학공학소재연구정보센터
Chemical Physics Letters, Vol.460, No.1-3, 141-145, 2008
Three-body interactions in solid parahydrogen
We use coupled-cluster ab initio methods to evaluate the non-pairwise-additive interactions in clusters of three parahydrogen (pH(2)) molecules. For acute triangular (pH(2))(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. (C) 2008 Elsevier B.V. All rights reserved.