Solvent effects on the structures of the neutral ammonia clusters

Abstract

Understanding the solvation processes is subjected to the understanding of the clusters of the solvent molecule that constitute the solution. The description of proton transfer and ion diffusion processes in ammonia depends on the structures of the ammonia clusters. These structures have been well investigated in the gas phase. Although several processes take place in solution, solvent effects on the structures of molecular clusters have received less attention. In this work, we have investigated the solvent effects on the structures of neutral ammonia clusters from dimer to nonamer. Thus, we generated initial geometries using the bee colony algorithm as implemented in the ABCluster code. The generated geometries have been fully optimized at the MN15/6-31++G(d,p) and ωB97XD/6-31++G(d,p) levels of theory in the dielectric continuum medium. For the description of the dielectric continuum media we used the integral equation formalism polarized continuum model (IEF-PCM).