Scott M. Auerbach and William H. Miller, ``Quantum mechanical reaction
probabilities with a power series Green's function,''
J. Chem. Phys. 98, 6917-6928 (1993).
Abstract
We present a new method to compute the energy Green's function
with absorbing boundary conditions for use in the calculation of
quantum mechanical reaction probabilities. This is an iterative
technique to compute the inverse of a complex matrix which is based on
Fourier transforming time-dependent dynamics. The Hamiltonian is
evaluated in a sinc-function based discrete variable representation,
which we argue may often be superior to the FFT method for reactive
scattering. We apply the resulting power series Green's function to
the calculation of the cumulative reaction probability for the
benchmark collinear H+H2 system over the energy range
0.37 to 1.27 eV.
The convergence of the power series is found to be stable at all
energies, and accelerated by the use of a stronger absorbing
potential.
Prof SM Auerbach
18 June 2004