Quantum dynamics following electron photodetachment in the Ift-Ar2 complex. How good are the new separable and non-separable simulation methods?

The process of electron photodetachment in the I−Ar2 cluster is chosen for testing new approximate quantum dynamical methods — the classical separable potential (CSP) approach and its configuation interaction (CI-CSP) extension. The results are encouraging in the sense of a quantitative agreement between the CSP and established time-dependent self-consistent field schemes, and in the fact that the inclusion of correlations via the CI-CSP approach brings the results significantly closer to exact ones. These findings justify applying the new methods to fast dynamical processes in moderately quantal large polyatomic systems, where other approaches become computationally demanding or unfeasible.