Non-orthogonal basis sets for hyperspherical coordinate calculations on chemical reactions

In quantum reactive scattering calculations using hyperspherical coordinate s a problem can arise in calculating Hamiltonian matrix elements between no n-orthogonal basis functions from different reaction arrangement channels. The calculation of these matrix elements is considered here. It is shown th at the use of particle-in-a-box functions defined within a limited interval requires special care in treating the kinetic energy operator. (C) 2001 El sevier Science B.V. All rights reserved.