关键词: 二氢键, 对称性匹配微扰理论(SAPT), SiH4, 卤化氢, 本质

The intermolecular complexes of silicane with hydrogen halides are examined using ab initio calculations performed at the second-order Møller-Plesset perturbation approximation with the 6-311++G(3d,3p) basis set. From the geometrical criteria, we think complexes of silicane with hydrogen halides is existence of dihydrogen-bonded. The characteristics of the bond critical points-he electron densities and their laplacians-also confirm this conclusion. The calculated binding energies of complexes of silicane with hydrogen halides using MP2/6-311++G(3d,3p) methods, corrected by basis-set superposition error(BSSE) are 1.703 to 4.439 KJ/mol. In an effort to comprehend the underlying basis of this interaction, we have also carried out a rigorous decomposition of the interaction energies using the symmetry adapted perturbational theory (SAPT) method. The results indicate that the contribution of the electrostatic energies to total attractive energy is less than 28% and relatively stable. This illustrates the nature of dihrdrogen bonds is not electrostatic interaction but electrostatic energies, induction energies, dispersion energies, and ex-change-repulsion energies are all important to the total binding energy.

Key words: Dihydrogen bonding, symmetry adapted perturbation theory, Silicane, Hydrogen Halides, Nature