Hyperspherical study of Ne2Kr and Ne2Xe systems

We have calculated the ground state energies and rotational constants for the Ne₂ Kr and Ne₂ Xe systems, as well as their corresponding isotopes using the hyperspherical method. We used B-splines as basis function to expand channel functions and make the knot distribution of B-splines characterize the behavior of the channel function precisely. As a result, the extremely slow convergence of quantum mechanic calculation for these van der Waals trimers containing heavy element is improved greatly. The convergent rotational constants and the isotope shifts are obtained and compared with other theoretical and experimental values. Our results using newly proposed Tang-Toennies （TT） pair-wise potentials are consistent with that of Ernesti and Hutson’s calculation using HFD-B potentials, and give an improved agreement with experimental data.