HeI _2 interaction potential based on an interpolation scheme

摘要

We present a new CCSD(T) interaction potential for the ground state of the HeI _2 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. A new CCSD(T) interaction potential for the HeI _2 ground state complex is constructed using the reproducing kernel Hilbert Space interpolation method. 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 in comparison with the experimental measurements is also discussed.