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Keywords:

  • potential energy surfaces;
  • generation procedures;
  • vdW complexes

Abstract

We present a new CCSD(T) interaction potential for the ground state of the HeI2 complex. We used the general interpolation method for constructing smooth potential surfaces from ab initio data based on the reproducing kernel Hilbert Space and the inverse problem theory proposed by Ho and Rabitz [J. Chem. Phys. 1996, 104, 2584]. A global, full-dimensional representation of the surface is obtained using the CCSD(T)/complete basis set ab initio data by García-Gutierrez et al. [J. Phys. Chem. A 2009, 113, 5754]. We found that the present constructed potential represents all characteristics of the surface, and the differences with the previous analytical surface, based on the same set of ab initio data, are analyzed. Further, the influence of different generation procedures of the surface on the stability of the two, linear and T-shaped, isomers, and vibrational states of the cluster is also discussed. © 2012 Wiley Periodicals, Inc.