화학공학소재연구정보센터
Chemical Physics Letters, Vol.346, No.1-2, 149-154, 2001
Non-orthogonal basis sets for hyperspherical coordinate calculations on chemical reactions
In quantum reactive scattering calculations using hyperspherical coordinates a problem can arise in calculating Hamiltonian matrix elements between non-orthogonal basis functions from different reaction arrangement channels. The calculation of these matrix elements is considered here. It is shown that the use of particle-in-a-box functions defined within a limited interval requires special care in treating the kinetic energy operator.