Microsolvation of methylmercury: structures, energies, bonding and NMR constants (199Hg, 13C and 17O)

Edison Florez,Alejandro F Maldonado,Gustavo A Aucar,Jorge David,Albeiro Restrepo

Physical Chemistry Chemical Physics（2015）

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摘要

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.

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