Ab initio characterization of the Ne-I2 van der Waals complex: intermolecular potentials and vibrational bound states.

A theoretical study of the potential energy surface and bound states is performed for the ground state of the NeI(2) van der Waals (vdW) complex. The three-dimensional interaction energies are obtained from ab initio coupled-cluster, coupled-cluster single double (triple)/complete basis set, calculations using large basis sets, of quadruple- through quintuple-zeta quality, in conjunction with relativistic effective core potentials for the heavy iodine atoms. For the analytical representation of the surface two different schemes, based on fitting and interpolation surface generation techniques, are employed.

Intermolecular ab initio potential and spectroscopy of the ground state of HeI2 complex revisited.

The structure, energetics, and spectroscopy of ground-state HeI(2) molecule are analyzed from first principles. Ab initio methodology at CCSD(T) level of theory was employed, and large basis sets were used to compute the interaction energies. Scalar relativistic effects were accounted for by relativistic effective core potentials for the iodine atoms.