Following electron attachment to CS(1Sigma) with quantum scattering calculations

Abstract: Parameter-free scattering calculations are carried out for the CS ((1)Sigma(+)) molecular target interacting with slow electrons (<10 eV) using a quantum dynamical approach in the molecular reference frame and varying the internuclear distance over a sizeable range of values. The calculations find a resonant state of CS-((2)Pi) in the low-energy region and the resonance is seen to stabilize as a bound CS- molecule when the bond is Stretched beyond the CS equilibrium value, in agreement with existing experiments and calculations. An analysis of the excess, metastable electron is able to show that the initially occupied d pi*-orbital of the molecular resonance evolves into a more localized p-orbital on the sulphur fragment. The results from the calculations are related to the existing experimental data for the title system and to the information we have on the target molecule electron affinity. (C) 2008 Elsevier B.V. All rights reserved.