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Covalent character and electric field dependence of H2-AgX (X = F - I)
1Institute of Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, 475004, China. lxying@vip.henu.edu.cn.
Abstract:
Mechanisms of Ag-X and Ag…H2 interactions and stabilities of T-shaped H2-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 Ag…H2 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.
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