Journal of Chemical Physics, Vol.110, No.21, 10283-10298, 1999
Symmetry-adapted distributed approximating functionals: Theory and application to the ro-vibrational states of H-3(+)
Symmetry-adapted Distributed Approximating Functionals (SADAFs) are derived and used to obtain a coordinate representation for the Adiabatically Adjusting Principal Axis Hyperspherical (APH) coordinates kinetic energy operator. The resulting expressions are tested by computing (J = 0) ro-vibrational states for the well-studied H-3(+) molecular ion system, by iterative diagonalization of the Hamiltonian matrix using the Arnoldi procedure. The SADAF representation and APH coordinate system are found to be computationally robust and accurate.