Quantum-mechanical probabilistic structure of the water dimer with an excess electron

Abstract

Weakly dipole-bound electron systems having large wide-ranging zero vibrational effects often exhibit large discrepancies between theory and experiment. The present study utilizing a quantum-mechanical probabilistic approach characterizes the structure of the anionic water dimer [e + (H2O)(2)] (one of the most weakly dipole-bound electron systems) as linearlike, slightly towards the cis conformer at 0 K. The resulting electron detachment energy. adiabatic electron affinity, and the deuteration effect of the predicted structure are in good agreement with experimental results. [S1050-2947(99)50602-1].