We report exact quantum dynamics calculations of the eigenstate energy levels for the bound rovibrational states of the Ar2Ne complex, across the range of J values for which such states are observed (J = 0-35). All calculations have been carried out 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 (PIST) methods, together with an effective massive parallelization scheme. The Ar2Ne energy levels were computed using a pair-wise Aziz potential plus a three-body correction, in Jacobi co-ordinates. Effective potentials for the radial co-ordinates are constructed, which reveal important physical insight into the two distinct dissociation pathways, Ar2Ne → NeAr + Ar and Ar2Ne → Ar2 + Ne. A calculation of the bound vibrational (J = 0) levels, computed using the Tang-Toennies potential, is also performed for comparison with results from the previous literature.
|Journal of Theoretical and Computational Chemistry
|Published - Feb 2013
- Rare gas cluster
- bound rovibrational spectrum
- effective potential