Microsolvation of methylmercury: structures, energies, bonding and NMR constants (199Hg,13C and17O)

作者：Edison, Flórez; Alejandro F., Maldonado; Gustavo A., Aucar; Jorge, David; Albeiro, Restrepo

来源：Physical Chemistry Chemical Physics, 2016, 18(3): 1537-1550.

DOI：10.1039/c5cp04826e

Hartree–Fock (HF) and second order perturbation theory (MP2) calculations within the scalar and full relativistic frames were carried out in order to determine the equilibrium geometries and interaction energies between cationic methylmercury (CH3Hg+) and up to three water molecules.

• 出版日期2016
• 单位东北大学