摘要
用ab-initio法对硅氧烷及硅酸分子的研究指出,在硅酸盐中,由于电子的局域性,体系的总能量可以向结构单元或双中心分割:从而可以得到Si-O^(br)比Si-O^(ter)更稳定。用这些结果可以解释硅酸盐的许多性质。
Based on the investigation on siloxanes and silicic acids with ab-initio calcuiations,we come to
the conclusion that the total energy E_T in silicates can be broken up into the energies of building-
up units or the bicentral energies of bonding atoms because of“the location of electrons”.
As a consequence of that,we get the idea that Si—O^(br) bond is stronger than Si—O^(ter) bond.The
properties of silicates can be explained by the above conclusions.
关键词
硅酸盐
量子化学
化学键
强度
silicates
quantum chemistry
chemical bonds/the location of electrons
the brokenup of energy
