“Free” nuclear density propagation in two dimensions the coupled-channel density matrix method and its application to inelastic molecule-surface scattering Original Research Article

A new tool for solving nuclear Liouville-von Neumann equations for unbound problems in multi-dimensions, termed the Coupled Channel Density Matrix (CCDM) method, is introduced. In this method, applicable to situations where a subset of the active modes is “free” and another one “bound”, a mixed representation (coordinate space representation for the free, state representation for the bound degrees of freedom) is used for all operators, leading to a set of coupled low-dimensional Liouville-von Neumann equations. Various numerical investigations are carried out to characterize the performance of the method in its application to the non-dissipative inelastic scattering of H2 molecules and isotopomers from a Cu model surface.