Quantum reactive scattering in three dimensions using adiabatically adjusting principal axis hyperspherical coordinates: Periodic distributed approximating functional method for surface functions. 

 Keming Zhang^, Gregory A. Parker, Donald J. Kouri, David K. Hoffman, and Srinivasan S. Iyengar

J. Chem. Phys. 118, 569-581 (2003)

Abstract:  Periodic distributed approximating functionals are proposed and used to obtain a coordinate representation for the adiabatically adjusting principal axis hyperspherical coordinate kinetic energy operator. The approach is tested and accurate results for adiabatic surface functions for the reaction F + H₂HF + H are calculated and compared to those of some existing methods. © 2003 American Institute of Physics.

068 J. Chem. Phys. 118, 569-581 (2003).pdf

J. Chem. Phys. 110, 6266-6271 (1998)

Abstract:  Symmetry-adapted Distributed Approximating Functionals (SADAFs) are derived and used to obtain a coordinate representation for the diabatically Adjusting rincipal Axis yperspherical (APH) coordinates kinetic energy operator. The resulting expressions are tested by computing (J = 0) ro-vibrational states for the well-studied H 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. [S0021-9606(99)01920-0]

059 SADAF.pdf