Relaxation of chlorine anions solvated in small water clusters upon electron photodetachment.: The three lowest potential energy surfaces of the neutral Cl⋅⋯H2O complex

The three lowest potential energy surfaces of the Cl⋅⋯H2O cluster, relevant for the study of the dynamics following electron photodetachment in the Cl−(H2O)n complexes are presented. An ab initio Fock-space multireference coupled cluster scan of the three lowest Cl⋅⋯H2O potentials is performed and followed by a diatomics-in-molecule fit of a near-quantitative accuracy, suitable for dynamical calculations.