title: Explicitly correlated treatment of the Ar-NO+ cation.
abstract: 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 et al. 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.
authors.affiliation: Institut des Sciences Moléculaires, Université de Bordeaux, CNRS UMR 5255, 33405 Talence Cedex, France. p.halvick@ism.u-bordeaux1.fr
authors.forename: Philippe
authors.initials: P
authors.lastname: Halvick
authors.forename: Thierry
authors.initials: T
authors.lastname: Stoecklin
authors.forename: François
authors.initials: F
authors.lastname: Lique
authors.forename: Majdi
authors.initials: M
authors.lastname: Hochlaf