The asymmetric dimer N2-O2:: Characterization of the potential energy surface and quantum mechanical calculation of rotovibrational levels

The potential energy surface for the N-2-O-2 system has been characterized through a combined analysis of scattering experiments and second virial coefficient data. A spherical harmonic expansion functional form has been used to describe the intermolecular features in the salient geometries of the complex and to account for the relative contributions arising from interaction components of different nature. The most stable geometry is an X conformation where the potential well exhibit a depth of -16.08 meV at a distance of 3.66 Angstrom. In order to relate structure dynamics and spectroscopic features of this weakly bound asymmetric dimer, we carried out extensive calculations of the bound rotovibrational states permitted to the complex. Calculations have been carried out with both exact and approximate quantum mechanical methods, where, respectively, the Coriolis coupling is both included and neglected. (C) 2003 American Institute of Physics.