Quantum dynamical calculation of rovibrational bound states of Ne ₂Ar

The eigenstate energy levels and wavefunctions for the bound rovibrational states of the Ne₂Ar complex, up to the maximum J value for which bound states exist (J = 030), have been calculated using the ScalIT suite of parallel codes. These codes employ a combination of highly efficient methods, including phase-space-optimized discrete variable representation, optimal separable basis and preconditioned inexact spectral transform methods, together with an effective massive parallelization scheme. The rovibrational (J > 0) Ne₂Ar energy levels and wavefunctions were computed using a pairwise TangTonnies potential with three-body contribution in Jacobi coordinates. For the vibrational (J = 0) energy levels, a comparison, using different potentials was performed; the effect of three-body interaction is discussed. Selected wavefunction plots are also provided. From the plots, horseshoe states may be observed; the horseshoe localization effect is found to be stronger than in Ne₃.