New method for calculating bound states: the A(1) states of Li(3) on the spin-aligned Li(3)(1 (4)A(')) potential energy surface.
In this paper, we present a calculation for the bound states of A(1) symmetry on the spin-aligned Li(3)(1 (4)A(')) 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)(1 (4)A(')) potential surface to be 601.
Li
Xuan
X
Homer L. Dodge Department of Physics and Astronomy, University of Oklahoma, Oklahoma 73019, USA.
Brue
Daniel A
DA
Parker
Gregory A
GA