| Abstract
| - We have modeled electron photodetachment spectra of Cl-···H2O and Cl-···D2O complexes using 3D quantumdynamical simulations on the three low-lying electronic states of the nascent neutral systems. Time-dependentquantum simulations combined with anionic and neutral stationary-state calculations by imaginary timepropagation allowed for a detailed interpretation of the spectral features in terms of the underlying dynamics.Because of large differences between the anionic and neutral potential surfaces, the systems are found afterelectron photodetachment primarily high above the dissociation threshold. Nevertheless, pronounced long-lived resonances are observed, particularly for the lowest neutral state, reflecting the fact that a significantportion of the excess energy is initially deposited into nondissociative modes, that is, to (hindered) waterrotation. These resonances form bands corresponding to water rotational states with a fine structure due tointermolecular stretch progressions. Comparison is made to experimental zero electron kinetic energy (ZEKE)spectra of the I-···H2O complex, where analogous anharmonic vibrational progressions have been observed.
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