Microsolvation of cobalt, nickel, and copper atoms with ammonia: a theoretical study of the solvated electron precursors.

Geometry optimization of the stationary points on the potential energy surface was performed using density functional theory - CAM-B3LYP functional including the GD3BJ dispersion contribution - in combination with the 6-311 +  + G(2d, 2p) basis set for all the atoms. All first-principles calculations were performed using the Gaussian 09 quantum chemical packages. The natural electron configuration of transition atom engaged in the compounds has been found using the natural bond orbital (NBO) method. We used the EDR (electron delocalization range) approach to analyze the structure of solvated electrons in real space. We also used the electron localization function (ELF) to measure the degree of electronic localization within a chemical compound. The EDR and ELF analyses are done using the TopMod and Multiwfn packages, respectively.