Rovibrational bound states of neon trimer: Quantum dynamical calculation of all eigenstate energy levels and wavefunctions

Exact quantum dynamics calculations of the eigenstate energy levels and wavefunctions for all bound rovibrational states of the Ne₃ trimer (J 0-18) have been performed 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 Ne₃ energy levels and wavefunctions were computed using a pair-wise Lennard-Jones potential. Jacobi coordinates were used for the calculations, but to identify just those states belonging to the totally symmetric irreducible representation of the G ₁₂ complete nuclear permutation-inversion group, wavefunctions were plotted in hyperspherical coordinates. Horseshoe states were observed above the isomerization barrier, but the horseshoe localization effect is weaker than in Ar₃. The rigid rotor model is found to be applicable for only the ground and first excited vibrational states at low J; fitted rotational constant values are presented.