Covalent character and electric field dependence of H2-AgX (X = F - I)

Mechanisms of Ag-X and AgaEuro broken vertical bar H-2 interactions and stabilities of T-shaped H-2-AgX (X = F - I) series were investigated at the CCSD(T) level. The no-density bond with smaller positive Laplacian and ELF values in interaction regions, as well as considerable delocalization index values, suggest weak covalent charge-shift character for the AgaEuro broken vertical bar H-2 interaction. Structure and stability dependence on the electric field were investigated at the MP2 level. Relative total energy curves show obvious parabolic character, and the plots can be fitted by quadratic polynomials as functions of electric field strength.