Quantum reactive scattering with a transmission-free absorbing potential.
A recently derived transmission-free absorbing potential is applied to the study of atom-diatom chemical reactions. This absorbing potential only depends on a single parameter--the width of the absorbing region--and its reflection properties are guaranteed to improve as this parameter is increased. Converged results can therefore be obtained very easily, as we illustrate with time-dependent wave packet calculations on the H + H2,F + H2, and H + O2 reactions.
Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford OX1 3QZ, United Kingdom.
Tomas
T
Gonzalez-Lezana
Edward J
EJ
Rackham
David E
DE
Manolopoulos