Explicitly correlated treatment of the Ar-NO+ cation

We present an application of the recently developed explicitly correlated coupled cluster method to the generation of the three-dimensional potential energy surface (PES) of the Ar-NO+ cationic complex. A good overall agreement is found with the standard coupled clusters techniques employing correlation consistent atomic basis sets (aug-cc-pVnZ, n= D, T, Q) of Wright This PES is then used in quantum close-coupling scattering and variational calculations to treat the nuclear motions. The bound states energies of the Ar-NO+ complex obtained by both approaches are in good agreement with the available experimental results. The analysis of the vibrational wavefunctions shows strong anharmonic resonances between the low frequency modes (intermonomer bending and stretching modes) and the wavefunctions exhibit large amplitude motions. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3614502]