The intermolecular potential of NO(A2Σ)-Ne:: An ab initio study

The intermolecular potential of the first Rydberg state of the NO-Ne system has been calculated using highly accurate ab initio calculations. The interaction is repulsive with extremely shallow van der Waals well depths (D-c < 4 cm(-1)) and long equilibrium intermolecular distances (R-e similar to 6.5 angstrom). In this region the potential is nearly isotropic but for shorter distances anisotropic terms become dominant favoring the linear approach of the neon atom to the nitrogen side of NO. An analytical representation has been constructed which should be useful for dynamical studies. Strong induced dipole effects are predicted for this system. (c) 2006 Elsevier B.V. All rights reserved.