The intermolecular potential energy surface of the He•NO+ cationic complex

Close-coupling calculations of bound rotational and vibrational states are carried out on a new intermolecular potential energy function based on 200 energies of the He.NO+ cationic complex calculated at the coupled-cluster single double (triple)/aug-cc-pV5Z ab initio level of theory at a range of geometries and point-by-point corrected for basis set superposition error. The potential energy function is constructed by combining the reciprocal power reproducing kernel Hilbert space interpolation with Gauss-Legendre quadrature. The best estimate of the intermolecular dissociation energy, D-e, is 198+/-4 cm(-1), obtained by extrapolations to the complete basis set limit, and calculating estimates for relativistic effects and core and core-valence correlation effects. (C) 2002 American Institute of Physics.