New method for calculating bound states:The A_1 states of Li_3 on the spin-aligned Li_3(1 ~4A') potential energy surface

摘要

In this paper,we present a calculation for the bound states of A_1 symmetry on the spin-aligned Li_3(l ~4A') potential energy surface.We apply a mixture of discrete variable representation and distributed approximating functional methods to discretize the Hamiltonian.We also introduce a new method that significantly reduces the computational effort needed to determine the lowest eigenvalues and eigenvectors (bound state energies and wave functions of the full Hamiltonian).In our study,we have found the lowest 150 energy bound states converged to less than 0.005% error,and most of the excited energy bound states converged to less than 2.0% error.Furthermore,we have estimated the total number of the A_1 bound states of Li_3 on the spin-aligned Li_3(l ~4A') potential surface to be 601.