Symmetry-adapted Distributed Approximating Functionals: Theory and application to the ro-vibrational states of H3+

Abstract

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 H3+ 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. © 1999 American Institute of Physics.