Author:

Keywords:

Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, ELECTRON DETACHMENT, WATER DIMER, DYNAMICS, ION, OH-(H2O)(N), ENERGETICS, MOLECULES, COMA, SPECTROSCOPY, TEMPERATURE, 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics, 0306 Physical Chemistry (incl. Structural), 0307 Theoretical and Computational Chemistry, 3406 Physical chemistry, 3407 Theoretical and computational chemistry, 5102 Atomic, molecular and optical physics

Abstract:

We present a theoretical investigation of the hydrated hydroxide anion clusters, OH(H2O)n-, and of the collisional complexes, H-OH(H2O)n- and Rb-OH(H2O)n- (with n = 1-4). The MP2 and CCSD(T) methods are used to calculate interaction energies, optimized geometries, and vertical detachment energies. Parts of the potential energy surfaces are explored with a focus on the autodetachment region. We point out the importance of diffuse functions to correctly describe the latter. We use our results to discuss the different water loss and electronic detachment channels, which are the main reaction routes at room temperature and below. In particular, we have considered a direct and an indirect process for the electronic detachment, depending on whether water loss follows or precedes the detachment of the excess electron. We use our results to discuss the implications for astrochemistry and hybrid trap experiments in the context of cold chemistry.